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

C13H8BrNO3 — CID 710742

IUPAC[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate
SMILESO=C1C=CC(=NOC(=O)c2ccc(Br)cc2)C=C1
InChIInChI=1S/C13H8BrNO3/c14-10-3-1-9(2-4-10)13(17)18-15-11-5-7-12(16)8-6-11/h1-8H
InChIKeyVVLFXPAFAAQKAP-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.66
Rot. Bonds2

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

[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate (PubChem CID 710742) has the molecular formula C13H8BrNO3 and a molecular weight of 306.12 g/mol. Its IUPAC name is [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate
PubChem CID710742
Molecular FormulaC13H8BrNO3
Molecular Weight306.12 g/mol
Exact Mass304.97
IUPAC Name[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate
SMILESO=C1C=CC(=NOC(=O)c2ccc(Br)cc2)C=C1
InChIInChI=1S/C13H8BrNO3/c14-10-3-1-9(2-4-10)13(17)18-15-11-5-7-12(16)8-6-11/h1-8H
InChIKeyVVLFXPAFAAQKAP-UHFFFAOYSA-N
XLogP2.66
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.66
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

1-(4-methylphenyl)ethanone O-(2-bromobenzoyl)oxime
CID 5396252
[(Z)-[1-(4-bromophenyl)-1-oxopropan-2-ylidene]amino] 4-methylbenzoate
CID 5879493
1-(4-methylphenyl)ethanone O-(4-bromobenzoyl)oxime
CID 5396247
4-bromobenzaldehyde O-(3-methylbenzoyl)oxime
CID 6875534
4-bromobenzaldehyde O-(4-fluorobenzoyl)oxime
CID 6871894
Acetoxime benzoate
CID 569855
2-methylbenzo-1,4-quinone 4-[O-(4-bromobenzoyl)oxime]
CID 5547929
[(1E)-3-Methyl-4-oxocyclohexa-2,5-dien-1-ylidene]amino 4-fluorobenzoate
CID 6160784
4-Bromobenzoate
CID 177747
2,6-dimethylbenzo-1,4-quinone 1-[O-(2-bromobenzoyl)oxime]
CID 776174
benzo-1,4-quinone O-(2-bromobenzoyl)oxime
CID 776473
4-[(Benzoyloxy)imino]cyclohexa-2,5-dien-1-one
CID 264829

Frequently Asked Questions

What is the IUPAC name of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
The IUPAC name of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate (CID 710742) is [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate.
What is the SMILES notation for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
The canonical SMILES for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate is O=C1C=CC(=NOC(=O)c2ccc(Br)cc2)C=C1.
What is the InChIKey of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
The InChIKey is VVLFXPAFAAQKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO3/c14-10-3-1-9(2-4-10)13(17)18-15-11-5-7-12(16)8-6-11/h1-8H.
What are the key properties of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate has a molecular weight of 306.12 g/mol, XLogP of 2.66, 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] 4-bromobenzoate is sourced from PubChem (CID 710742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).