[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate

C14H11NO3 — CID 5333752

IUPAC[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
SMILESCC1=C/C(=N/OC(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C14H11NO3/c1-10-9-12(7-8-13(10)16)15-18-14(17)11-5-3-2-4-6-11/h2-9H,1H3/b15-12+
InChIKeyGYLFTMBMDCAUSI-NTCAYCPXSA-N
MW241.25 g/mol
LogP2.28
Rot. Bonds2

About [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate

[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate (PubChem CID 5333752) has the molecular formula C14H11NO3 and a molecular weight of 241.25 g/mol. Its IUPAC name is [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate.

Molecular Properties

Compound Name[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
PubChem CID5333752
Molecular FormulaC14H11NO3
Molecular Weight241.25 g/mol
Exact Mass241.07
IUPAC Name[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate
SMILESCC1=C/C(=N/OC(=O)c2ccccc2)C=CC1=O
InChIInChI=1S/C14H11NO3/c1-10-9-12(7-8-13(10)16)15-18-14(17)11-5-3-2-4-6-11/h2-9H,1H3/b15-12+
InChIKeyGYLFTMBMDCAUSI-NTCAYCPXSA-N
XLogP2.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.28
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)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The IUPAC name of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate (CID 5333752) is [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate.
What is the SMILES notation for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The canonical SMILES for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate is CC1=C/C(=N/OC(=O)c2ccccc2)C=CC1=O.
What is the InChIKey of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
The InChIKey is GYLFTMBMDCAUSI-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H11NO3/c1-10-9-12(7-8-13(10)16)15-18-14(17)11-5-3-2-4-6-11/h2-9H,1H3/b15-12+.
What are the key properties of [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate?
[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate has a molecular weight of 241.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] benzoate is sourced from PubChem (CID 5333752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).