2-(4-HYDROXY-3-NITROPHENYL)ACETIC ACID

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as nitrophenols and derivatives. These are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.

Nitrophenols and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Phenols and derivatives

Calculated Property

kind Value Source
logP 2.01 ALOGPS
logS -2 ALOGPS
Water Solubility 1.86e+00 g/l ALOGPS
logP 1.25 ChemAxon
IUPAC Name 2-(4-hydroxy-3-nitrophenyl)acetic acid ChemAxon
Traditional IUPAC Name (4-hydroxy-3-nitrophenyl)acetic acid ChemAxon
Molecular Weight 197.1449 ChemAxon
Monoisotopic Weight 197.032422339 ChemAxon
SMILES OC(=O)CC1=CC(=C(O)C=C1)[N+]([O-])=O ChemAxon
Molecular Formula C8H7NO5 ChemAxon
InChI InChI=1S/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12) ChemAxon
InChIKey InChIKey=QBHBHOSRLDPIHG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 103.35 ChemAxon
Refractivity 46.67 ChemAxon
Polarizability 17.11 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 2.86 ChemAxon
pKa (strongest basic) -6.7 ChemAxon
Physiological Charge -2 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Ig heavy chain V-I region ND : in Human
  • Ig gamma-1 chain C region : in Human