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

C13H8ClNO2 — CID 5118774

IUPAC3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESO=C1C=CC(=NC(=O)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C13H8ClNO2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8H
InChIKeyADTWKWGINXXRBJ-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.62
Rot. Bonds1

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

3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 5118774) has the molecular formula C13H8ClNO2 and a molecular weight of 245.67 g/mol. Its IUPAC name is 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound Name3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID5118774
Molecular FormulaC13H8ClNO2
Molecular Weight245.67 g/mol
Exact Mass245.02
IUPAC Name3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESO=C1C=CC(=NC(=O)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C13H8ClNO2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8H
InChIKeyADTWKWGINXXRBJ-UHFFFAOYSA-N
XLogP2.62
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.62
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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Related Compounds

[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate
CID 885394
[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
CID 5228997
S-chloro 3-chlorobenzenecarbothioate
CID 13107760
2-chloro-N-[4-(2-chlorobenzoyl)iminocyclohexa-2,5-dien-1-ylidene]benzamide
CID 5254446
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
benzoic acid;3-chlorobenzoic acid
CID 162034638
1-(2-acetylphenyl)-2-(3-chlorophenyl)ethane-1,2-dione
CID 141466088
(5-chloro-2-fluorophenyl)-(3-chlorophenyl)methanone
CID 112694065
3-chloro-N-(1-phenylpyridazin-4-ylidene)benzamide
CID 13206639
(1Z)-1-(3-chlorophenyl)-1-hydroxyiminopropan-2-one
CID 131741133
(3-chlorophenyl)-(4,5-dichloro-2-hydroxyphenyl)methanone
CID 70624009
iodo 3-chlorobenzoate
CID 148549555

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (CID 5118774) is 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is O=C1C=CC(=NC(=O)c2cccc(Cl)c2)C=C1.
What is the InChIKey of 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is ADTWKWGINXXRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8H.
What are the key properties of 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 245.67 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 5118774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).