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

C15H13NO4 — CID 776169

IUPAC[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)ON=C1C=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
InChIKeyOVRVWLPLXDKFKQ-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.29
Rot. Bonds3

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

[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate (PubChem CID 776169) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
PubChem CID776169
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)ON=C1C=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
InChIKeyOVRVWLPLXDKFKQ-UHFFFAOYSA-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

[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 4582836
ethane;methyl 2-methoxybenzoate
CID 178037044
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[[4-(2-methylbenzoyl)oxyiminocyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
CID 5228996
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
2-methoxybenzoyl iodide
CID 139677083
CID 135043978
CID 135043978
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
The IUPAC name of [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate (CID 776169) is [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate.
What is the SMILES notation for [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
The canonical SMILES for [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate is COc1ccccc1C(=O)ON=C1C=CC(=O)C=C1C.
What is the InChIKey of [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
The InChIKey is OVRVWLPLXDKFKQ-UHFFFAOYSA-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.
What are the key properties of [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate?
[(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 [(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate is sourced from PubChem (CID 776169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).