(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone

C13H9NO4 — CID 166883614

IUPAC(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
SMILESO=Nc1c(C(=O)c2ccccc2)ccc(O)c1O
InChIInChI=1S/C13H9NO4/c15-10-7-6-9(11(14-18)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKeyABVMAOWAQYRHIX-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.73
Rot. Bonds3

About (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone

(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone (PubChem CID 166883614) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone.

Molecular Properties

Compound Name(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
PubChem CID166883614
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone
SMILESO=Nc1c(C(=O)c2ccccc2)ccc(O)c1O
InChIInChI=1S/C13H9NO4/c15-10-7-6-9(11(14-18)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKeyABVMAOWAQYRHIX-UHFFFAOYSA-N
XLogP2.73
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-amino-2,4-dihydroxyphenyl)-phenylmethanone;hydrochloride
CID 70538828
(5-tert-butyl-2-hydroxyphenyl)-phenylmethanone
CID 517837
diphenylmethanone
CID 3102
3-benzoyl-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 135589785
(8-benzoyl-2,7-dihydroxynaphthalen-1-yl)-phenylmethanone
CID 139061724
3,4-dibenzoylphthalic acid
CID 22269446
(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
3-benzoyl-4,5-dihydroxybenzenesulfonic acid
CID 174382159
(2-benzoylphenyl)-phenylmethanone;carboxy hydrogen carbonate
CID 173358152
[2,3-dihydroxy-4-(hydroxymethyl)phenyl]-phenylmethanone
CID 70472196
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
[3-(1,3-dihydroxypropan-2-ylamino)-2,4-dihydroxyphenyl]-phenylmethanone
CID 15856191

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone?
The IUPAC name of (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone (CID 166883614) is (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone.
What is the SMILES notation for (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone?
The canonical SMILES for (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone is O=Nc1c(C(=O)c2ccccc2)ccc(O)c1O.
What is the InChIKey of (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone?
The InChIKey is ABVMAOWAQYRHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-10-7-6-9(11(14-18)13(10)17)12(16)8-4-2-1-3-5-8/h1-7,15,17H.
What are the key properties of (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone?
(3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone has a molecular weight of 243.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-2-nitrosophenyl)-phenylmethanone is sourced from PubChem (CID 166883614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).