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

C16H15NO3 — CID 885443

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

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

[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate (PubChem CID 885443) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate.

Molecular Properties

Compound Name[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
PubChem CID885443
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name[(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
SMILESCC1=C(C)C(=NOC(=O)c2ccc(C)cc2)C=CC1=O
InChIInChI=1S/C16H15NO3/c1-10-4-6-13(7-5-10)16(19)20-17-14-8-9-15(18)12(3)11(14)2/h4-9H,1-3H3
InChIKeyUFUYDCKTPQEXLP-UHFFFAOYSA-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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Related Compounds

[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 6396906
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 6393624
[(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 2906045
[[4-(4-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-bromobenzoate
CID 5120579
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
[(Z)-(5,5,6-trichloro-2-methyl-4-oxocyclohex-2-en-1-ylidene)amino] 4-methylbenzoate
CID 23246702
[(E)-1-aminopropan-2-ylideneamino] 4-methylbenzoate
CID 58684261
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-tert-butylbenzoate
CID 6379866
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-methoxybenzoate
CID 5396574
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837

Frequently Asked Questions

What is the IUPAC name of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The IUPAC name of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate (CID 885443) is [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate.
What is the SMILES notation for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The canonical SMILES for [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate is CC1=C(C)C(=NOC(=O)c2ccc(C)cc2)C=CC1=O.
What is the InChIKey of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
The InChIKey is UFUYDCKTPQEXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10-4-6-13(7-5-10)16(19)20-17-14-8-9-15(18)12(3)11(14)2/h4-9H,1-3H3.
What are the key properties of [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate?
[(2,3-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 [(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate is sourced from PubChem (CID 885443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).