[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate

C15H12BrNO3 — CID 5396559

IUPAC[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate
SMILESCC1=C(C)/C(=N\OC(=O)c2ccc(Br)cc2)C=CC1=O
InChIInChI=1S/C15H12BrNO3/c1-9-10(2)14(18)8-7-13(9)17-20-15(19)11-3-5-12(16)6-4-11/h3-8H,1-2H3/b17-13-
InChIKeyNPRFKHMNOFSZCQ-LGMDPLHJSA-N
MW334.17 g/mol
LogP3.44
Rot. Bonds2

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

[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate (PubChem CID 5396559) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate.

Molecular Properties

Compound Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate
PubChem CID5396559
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate
SMILESCC1=C(C)/C(=N\OC(=O)c2ccc(Br)cc2)C=CC1=O
InChIInChI=1S/C15H12BrNO3/c1-9-10(2)14(18)8-7-13(9)17-20-15(19)11-3-5-12(16)6-4-11/h3-8H,1-2H3/b17-13-
InChIKeyNPRFKHMNOFSZCQ-LGMDPLHJSA-N
XLogP3.44
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
The IUPAC name of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate (CID 5396559) is [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate.
What is the SMILES notation for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
The canonical SMILES for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate is CC1=C(C)/C(=N\OC(=O)c2ccc(Br)cc2)C=CC1=O.
What is the InChIKey of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
The InChIKey is NPRFKHMNOFSZCQ-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-9-10(2)14(18)8-7-13(9)17-20-15(19)11-3-5-12(16)6-4-11/h3-8H,1-2H3/b17-13-.
What are the key properties of [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate?
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate has a molecular weight of 334.17 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-bromobenzoate is sourced from PubChem (CID 5396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).