[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate

C15H12N2O5 — CID 5253984

IUPAC[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C=CC1=O
InChIInChI=1S/C15H12N2O5/c1-9-10(2)14(18)8-7-13(9)16-22-15(19)11-3-5-12(6-4-11)17(20)21/h3-8H,1-2H3
InChIKeyDFMOMSIFUKRMBW-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.58
Rot. Bonds3

About [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate

[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate (PubChem CID 5253984) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
PubChem CID5253984
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C=CC1=O
InChIInChI=1S/C15H12N2O5/c1-9-10(2)14(18)8-7-13(9)16-22-15(19)11-3-5-12(6-4-11)17(20)21/h3-8H,1-2H3
InChIKeyDFMOMSIFUKRMBW-UHFFFAOYSA-N
XLogP2.58
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate 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-Nitrobenzoic Acid
CID 6108
Methyl 4-nitrobenzoate
CID 12083
3-Methyl-4-nitrobenzoic acid
CID 18370
Ethyl 4-nitrobenzoate
CID 7457
Methyl 3-methyl-4-nitrobenzoate
CID 260927
Butyl 4-nitrobenzoate
CID 67121
4-Nitrobenzoate
CID 4419940
N'-{[(2-fluorophenyl)carbonyl]oxy}-4-nitrobenzenecarboximidamide
CID 5348240
Sodium 4-nitrobenzoate
CID 77456
Benzoic acid, 4-nitro-, octyl ester
CID 80997
Tert-butyl 4-nitrobenzoate
CID 283005
2-Fluoro-4-nitrobenzoic acid
CID 302679

Frequently Asked Questions

What is the IUPAC name of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
The IUPAC name of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate (CID 5253984) is [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate.
What is the SMILES notation for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
The canonical SMILES for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate is CC1=C(C)C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)C=CC1=O.
What is the InChIKey of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
The InChIKey is DFMOMSIFUKRMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9-10(2)14(18)8-7-13(9)16-22-15(19)11-3-5-12(6-4-11)17(20)21/h3-8H,1-2H3.
What are the key properties of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate?
[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate is sourced from PubChem (CID 5253984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).