6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one

C13H9NO4 — CID 87696100

IUPAC6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one
SMILESO=C1C([N+](=O)[O-])=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H9NO4/c15-12(9-5-2-1-3-6-9)10-7-4-8-11(13(10)16)14(17)18/h1-8,10H
InChIKeyVICNGXSZGJUEJI-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.78
Rot. Bonds3

About 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one

6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one (PubChem CID 87696100) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one
PubChem CID87696100
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one
SMILESO=C1C([N+](=O)[O-])=CC=CC1C(=O)c1ccccc1
InChIInChI=1S/C13H9NO4/c15-12(9-5-2-1-3-6-9)10-7-4-8-11(13(10)16)14(17)18/h1-8,10H
InChIKeyVICNGXSZGJUEJI-UHFFFAOYSA-N
XLogP1.78
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-benzylidene-5-methylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 175755025
[6-(chloromethylidene)cyclohexa-2,4-dien-1-yl]-phenylmethanone
CID 154101904
sodium;benzoic acid;nitrate
CID 157126281
benzoyl(nitro)azanide
CID 12719460
[(2S,3S)-3-(2-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 24944301
[(2R,3S)-3-(2-nitrophenyl)aziridin-2-yl]-phenylmethanone
CID 21231311
6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 57370409
2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
CID 86222058
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
3-nitro-3-phenylprop-2-enoic acid
CID 54438335
2-benzoylcyclopentane-1,3-dione
CID 15625879

Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one (CID 87696100) is 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one is O=C1C([N+](=O)[O-])=CC=CC1C(=O)c1ccccc1.
What is the InChIKey of 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one?
The InChIKey is VICNGXSZGJUEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-12(9-5-2-1-3-6-9)10-7-4-8-11(13(10)16)14(17)18/h1-8,10H.
What are the key properties of 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one?
6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one has a molecular weight of 243.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-2-nitrocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 87696100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).