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

C14H10ClNO2 — CID 3551959

IUPAC4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCC1=C/C(=N/C(=O)c2ccc(Cl)cc2)C=CC1=O
InChIInChI=1S/C14H10ClNO2/c1-9-8-12(6-7-13(9)17)16-14(18)10-2-4-11(15)5-3-10/h2-8H,1H3/b16-12+
InChIKeyWPFARXGBEVMCQF-FOWTUZBSSA-N
MW259.69 g/mol
LogP3.01
Rot. Bonds1

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

4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 3551959) has the molecular formula C14H10ClNO2 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID3551959
Molecular FormulaC14H10ClNO2
Molecular Weight259.69 g/mol
Exact Mass259.04
IUPAC Name4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESCC1=C/C(=N/C(=O)c2ccc(Cl)cc2)C=CC1=O
InChIInChI=1S/C14H10ClNO2/c1-9-8-12(6-7-13(9)17)16-14(18)10-2-4-11(15)5-3-10/h2-8H,1H3/b16-12+
InChIKeyWPFARXGBEVMCQF-FOWTUZBSSA-N
XLogP3.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 53.01
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-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (CID 3551959) is 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is CC1=C/C(=N/C(=O)c2ccc(Cl)cc2)C=CC1=O.
What is the InChIKey of 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is WPFARXGBEVMCQF-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H10ClNO2/c1-9-8-12(6-7-13(9)17)16-14(18)10-2-4-11(15)5-3-10/h2-8H,1H3/b16-12+.
What are the key properties of 4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
4-chloro-N-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 259.69 g/mol, XLogP of 3.01, 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-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 3551959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).