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

C13H8ClNO3 — CID 885394

IUPAC[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate
SMILESO=C1C=CC(=NOC(=O)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C13H8ClNO3/c14-10-3-1-2-9(8-10)13(17)18-15-11-4-6-12(16)7-5-11/h1-8H
InChIKeyDJJLENOATNXMRD-UHFFFAOYSA-N
MW261.66 g/mol
LogP2.55
Rot. Bonds2

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

[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate (PubChem CID 885394) has the molecular formula C13H8ClNO3 and a molecular weight of 261.66 g/mol. Its IUPAC name is [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate.

Molecular Properties

Compound Name[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate
PubChem CID885394
Molecular FormulaC13H8ClNO3
Molecular Weight261.66 g/mol
Exact Mass261.02
IUPAC Name[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate
SMILESO=C1C=CC(=NOC(=O)c2cccc(Cl)c2)C=C1
InChIInChI=1S/C13H8ClNO3/c14-10-3-1-2-9(8-10)13(17)18-15-11-4-6-12(16)7-5-11/h1-8H
InChIKeyDJJLENOATNXMRD-UHFFFAOYSA-N
XLogP2.55
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.66
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-(3-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 3-chlorobenzoate
CID 5228997
3-chloro-N-(4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 5118774
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 885328
iodo 3-chlorobenzoate
CID 148549555
[[4-(4-chlorobenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-chlorobenzoate
CID 5120586
azane;3-chlorobenzenecarboperoxoic acid
CID 86637115
benzoyl 3-chlorobenzenecarboperoxoate
CID 174735202
chloro 3-chlorobenzenecarboperoxoate
CID 87849518
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218

Frequently Asked Questions

What is the IUPAC name of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate?
The IUPAC name of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate (CID 885394) is [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate.
What is the SMILES notation for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate?
The canonical SMILES for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate is O=C1C=CC(=NOC(=O)c2cccc(Cl)c2)C=C1.
What is the InChIKey of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate?
The InChIKey is DJJLENOATNXMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO3/c14-10-3-1-2-9(8-10)13(17)18-15-11-4-6-12(16)7-5-11/h1-8H.
What are the key properties of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate?
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate has a molecular weight of 261.66 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-chlorobenzoate is sourced from PubChem (CID 885394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).