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

C15H13NO4 — CID 6941983

IUPAC[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C1\C=CC(=O)C=C1C
InChIInChI=1S/C15H13NO4/c1-10-9-11(17)7-8-13(10)16-20-15(18)12-5-3-4-6-14(12)19-2/h3-9H,1-2H3/b16-13+
InChIKeyOVRVWLPLXDKFKQ-DTQAZKPQSA-N
MW271.27 g/mol
LogP2.29
Rot. Bonds3

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

[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate (PubChem CID 6941983) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
PubChem CID6941983
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O/N=C1\C=CC(=O)C=C1C
InChIInChI=1S/C15H13NO4/c1-10-9-11(17)7-8-13(10)16-20-15(18)12-5-3-4-6-14(12)19-2/h3-9H,1-2H3/b16-13+
InChIKeyOVRVWLPLXDKFKQ-DTQAZKPQSA-N
XLogP2.29
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Methyl 2-Methoxybenzoate
CID 61151
Ethyl 2-Methoxybenzoate
CID 81784
Methyl acetylsalicylic acid
CID 68484
Methyl benzoylsalicylate
CID 285225
2-Methoxybenzoic anhydride
CID 15574215
(1Z)-6-methoxy-3,4-dihydronaphthalen-1(2H)-one O-(2-methoxybenzoyl)oxime
CID 6537361
Butyl 2-methoxybenzoate
CID 222469
Benzoic acid, 2-((aminocarbonyl)oxy)-, methyl ester
CID 201467
Benzoic acid, 2-methoxy-, pentyl ester
CID 89799
2-Methoxybenzoate
CID 6950218
4-(((4-Methoxybenzoyl)oxy)imino)-2,6-dimethylcyclohexa-2,5-dienone
CID 710899
9H-fluoren-9-one O-(2-methoxybenzoyl)oxime
CID 2244742

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
The IUPAC name of [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate (CID 6941983) is [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
The canonical SMILES for [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate is COc1ccccc1C(=O)O/N=C1\C=CC(=O)C=C1C.
What is the InChIKey of [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
The InChIKey is OVRVWLPLXDKFKQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-9-11(17)7-8-13(10)16-20-15(18)12-5-3-4-6-14(12)19-2/h3-9H,1-2H3/b16-13+.
What are the key properties of [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
[(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate has a molecular weight of 271.27 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate is sourced from PubChem (CID 6941983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).