4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one

C7H6ClNO3 — CID 14270490

IUPAC4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(Cl)[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO3/c1-5-4-6(10)2-3-7(5,8)9(11)12/h2-4H,1H3
InChIKeyYZCSKUDBHFWPBL-UHFFFAOYSA-N
MW187.58 g/mol
LogP1.28
Rot. Bonds1

About 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one

4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one (PubChem CID 14270490) has the molecular formula C7H6ClNO3 and a molecular weight of 187.58 g/mol. Its IUPAC name is 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one
PubChem CID14270490
Molecular FormulaC7H6ClNO3
Molecular Weight187.58 g/mol
Exact Mass187.00
IUPAC Name4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=CC1(Cl)[N+](=O)[O-]
InChIInChI=1S/C7H6ClNO3/c1-5-4-6(10)2-3-7(5,8)9(11)12/h2-4H,1H3
InChIKeyYZCSKUDBHFWPBL-UHFFFAOYSA-N
XLogP1.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.58
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-methyl-4-nitrocyclohexa-2,5-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

4-fluoro-3-methyl-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 45096400
4-(dibromomethyl)-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 4539699
4-methoxy-3-methyl-4-phenylcyclohexa-2,5-dien-1-one
CID 15732556
4-methoxy-3-methyl-4-(4-methylphenyl)cyclohexa-2,5-dien-1-one
CID 134874943
2,5-dimethoxy-5-nitrocyclohexa-1,3-diene
CID 154632497
4-chloro-4-nitrocyclohexa-1,5-diene-1-sulfonic acid
CID 86741867
dimethyl-(2,4,6-trimethyl-4-nitrocyclohexa-2,5-dien-1-ylidene)azanium
CID 12613883
3,3,6,6-tetrachloro-1,4-dimethylcyclohexa-1,4-diene
CID 154379843
4-(4-amino-4-nitrocyclohexa-2,5-dien-1-ylidene)-1-nitrocyclohexa-2,5-dien-1-amine
CID 164578425
4,4-dichloro-1,3-dimethylcyclohexa-2,5-dien-1-ol
CID 170946043
2,5-dichloro-5-methyl-6-nitrocyclohexa-1,3-diene
CID 150962594
6-fluoro-6-nitrocyclohexa-2,4-dien-1-one
CID 45090652

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one (CID 14270490) is 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one is CC1=CC(=O)C=CC1(Cl)[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one?
The InChIKey is YZCSKUDBHFWPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO3/c1-5-4-6(10)2-3-7(5,8)9(11)12/h2-4H,1H3.
What are the key properties of 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one?
4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one has a molecular weight of 187.58 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-4-nitrocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 14270490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).