2,4-Dinitro,5-[Bis(2-Bromoethyl)Amino]-N-(2′,3′-Dioxopropyl)Benzamide

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.

Aminobenzoic acids and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Benzoic acids and derivatives

Calculated Property

kind Value Source
logP 2.91 ALOGPS
logS -4.3 ALOGPS
Water Solubility 2.67e-02 g/l ALOGPS
Molecular Weight 512.107 ChemAxon
Monoisotopic Weight 509.93857418 ChemAxon
SMILES O[N](=O)C1=CC(=C(C=C1N(CCBr)CCBr)C(=O)NCC(=O)C=O)[N](O)=O ChemAxon
Molecular Formula C14H16Br2N4O7 ChemAxon
InChI InChI=1S/C14H16Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)(H,24,25)(H,26,27) ChemAxon
InChIKey InChIKey=BDKRZLSOYPYTKG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 179.5 ChemAxon
Refractivity 104.49 ChemAxon
Polarizability 39.61 ChemAxon
Rotatable Bond Count 11 ChemAxon
H Bond Acceptor Count 0 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest acidic) 13.48 ChemAxon
pKa (strongest basic) -1.4 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Oxygen-insensitive NAD(P)H nitroreductase : in Escherichia coli (strain K12)