4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide

C15H12ClNO2 — CID 4606018

IUPAC4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCC1=CC(=NC(=O)c2ccc(Cl)cc2)C=C(C)C1=O
InChIInChI=1S/C15H12ClNO2/c1-9-7-13(8-10(2)14(9)18)17-15(19)11-3-5-12(16)6-4-11/h3-8H,1-2H3
InChIKeyZDZFRAVISNQZDR-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.40
Rot. Bonds1

About 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide

4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 4606018) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID4606018
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCC1=CC(=NC(=O)c2ccc(Cl)cc2)C=C(C)C1=O
InChIInChI=1S/C15H12ClNO2/c1-9-7-13(8-10(2)14(9)18)17-15(19)11-3-5-12(16)6-4-11/h3-8H,1-2H3
InChIKeyZDZFRAVISNQZDR-UHFFFAOYSA-N
XLogP3.40
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (CID 4606018) is 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is CC1=CC(=NC(=O)c2ccc(Cl)cc2)C=C(C)C1=O.
What is the InChIKey of 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is ZDZFRAVISNQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c1-9-7-13(8-10(2)14(9)18)17-15(19)11-3-5-12(16)6-4-11/h3-8H,1-2H3.
What are the key properties of 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 273.72 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 4606018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).