2,5-Diaziridin-1-Yl-3-(Hydroxymethyl)-6-Methylcyclohexa-2,5-Diene-1,4-Dione

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

P-benzoquinones

Organic compounds

Organooxygen compounds

Carbonyl compounds

Ketones

Calculated Property

kind Value Source
logP 0.22 ALOGPS
logS -0.72 ALOGPS
Water Solubility 4.42e+01 g/l ALOGPS
logP -0.49 ChemAxon
IUPAC Name 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione ChemAxon
Traditional IUPAC Name 2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione ChemAxon
Molecular Weight 234.2512 ChemAxon
Monoisotopic Weight 234.100442324 ChemAxon
SMILES CC1=C(N2CC2)C(=O)C(CO)=C(N2CC2)C1=O ChemAxon
Molecular Formula C12H14N2O3 ChemAxon
InChI InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3 ChemAxon
InChIKey InChIKey=JKDLOGLNPDVUCX-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 60.39 ChemAxon
Refractivity 64.97 ChemAxon
Polarizability 23.64 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 14.87 ChemAxon
pKa (strongest basic) -0.56 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • NAD(P)H dehydrogenase [quinone] 1 : in Human