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

C15H12N2O5 — CID 885433

IUPAC[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O
InChIInChI=1S/C15H12N2O5/c1-9-6-12(7-10(2)14(9)18)16-22-15(19)11-4-3-5-13(8-11)17(20)21/h3-8H,1-2H3
InChIKeyQZWBWWQHXCDALU-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.58
Rot. Bonds3

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

[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (PubChem CID 885433) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
PubChem CID885433
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O
InChIInChI=1S/C15H12N2O5/c1-9-6-12(7-10(2)14(9)18)16-22-15(19)11-4-3-5-13(8-11)17(20)21/h3-8H,1-2H3
InChIKeyQZWBWWQHXCDALU-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 [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-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

CID 8497
CID 8497
CID 7319
CID 7319
CID 16096
CID 16096
CID 222067
CID 222067
CID 70014
CID 70014
CID 16683038
CID 16683038
CID 2773492
CID 2773492
CID 69255
CID 69255
CID 519683
CID 519683
CID 69260
CID 69260
CID 69261
CID 69261
CID 67987
CID 67987

Frequently Asked Questions

What is the IUPAC name of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The IUPAC name of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (CID 885433) is [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.
What is the SMILES notation for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The canonical SMILES for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is CC1=CC(=NOC(=O)c2cccc([N+](=O)[O-])c2)C=C(C)C1=O.
What is the InChIKey of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The InChIKey is QZWBWWQHXCDALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9-6-12(7-10(2)14(9)18)16-22-15(19)11-4-3-5-13(8-11)17(20)21/h3-8H,1-2H3.
What are the key properties of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-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 [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is sourced from PubChem (CID 885433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).