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

C15H12ClNO3 — CID 5209471

IUPAC[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
SMILESCC1=CC(=NOC(=O)c2ccccc2Cl)C=C(C)C1=O
InChIInChI=1S/C15H12ClNO3/c1-9-7-11(8-10(2)14(9)18)17-20-15(19)12-5-3-4-6-13(12)16/h3-8H,1-2H3
InChIKeyNIZPLHFIYPHZPG-UHFFFAOYSA-N
MW289.72 g/mol
LogP3.33
Rot. Bonds2

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

[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate (PubChem CID 5209471) has the molecular formula C15H12ClNO3 and a molecular weight of 289.72 g/mol. Its IUPAC name is [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate.

Molecular Properties

Compound Name[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
PubChem CID5209471
Molecular FormulaC15H12ClNO3
Molecular Weight289.72 g/mol
Exact Mass289.05
IUPAC Name[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
SMILESCC1=CC(=NOC(=O)c2ccccc2Cl)C=C(C)C1=O
InChIInChI=1S/C15H12ClNO3/c1-9-7-11(8-10(2)14(9)18)17-20-15(19)12-5-3-4-6-13(12)16/h3-8H,1-2H3
InChIKeyNIZPLHFIYPHZPG-UHFFFAOYSA-N
XLogP3.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 53.33
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 [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
The IUPAC name of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate (CID 5209471) is [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate.
What is the SMILES notation for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
The canonical SMILES for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate is CC1=CC(=NOC(=O)c2ccccc2Cl)C=C(C)C1=O.
What is the InChIKey of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
The InChIKey is NIZPLHFIYPHZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3/c1-9-7-11(8-10(2)14(9)18)17-20-15(19)12-5-3-4-6-13(12)16/h3-8H,1-2H3.
What are the key properties of [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate?
[(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate has a molecular weight of 289.72 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate is sourced from PubChem (CID 5209471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).