[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate

C16H15NO3 — CID 6393624

IUPAC[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
SMILESCC1=C/C(=N\OC(=O)c2ccc(C)cc2)C(C)=CC1=O
InChIInChI=1S/C16H15NO3/c1-10-4-6-13(7-5-10)16(19)20-17-14-8-12(3)15(18)9-11(14)2/h4-9H,1-3H3/b17-14+
InChIKeyVROLMOAGTOGQIQ-SAPNQHFASA-N
MW269.30 g/mol
LogP2.98
Rot. Bonds2

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

[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate (PubChem CID 6393624) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
PubChem CID6393624
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
SMILESCC1=C/C(=N\OC(=O)c2ccc(C)cc2)C(C)=CC1=O
InChIInChI=1S/C16H15NO3/c1-10-4-6-13(7-5-10)16(19)20-17-14-8-12(3)15(18)9-11(14)2/h4-9H,1-3H3/b17-14+
InChIKeyVROLMOAGTOGQIQ-SAPNQHFASA-N
XLogP2.98
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.98
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 [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The IUPAC name of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate (CID 6393624) is [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate is CC1=C/C(=N\OC(=O)c2ccc(C)cc2)C(C)=CC1=O.
What is the InChIKey of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The InChIKey is VROLMOAGTOGQIQ-SAPNQHFASA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-4-6-13(7-5-10)16(19)20-17-14-8-12(3)15(18)9-11(14)2/h4-9H,1-3H3/b17-14+.
What are the key properties of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate has a molecular weight of 269.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 6393624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).