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

C15H12N2O5 — CID 5396563

IUPAC[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=C/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC1=O
InChIInChI=1S/C15H12N2O5/c1-9-7-14(18)10(2)6-13(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3/b16-13-
InChIKeyGAIZDBSOMBQUOX-SSZFMOIBSA-N
MW300.27 g/mol
LogP2.58
Rot. Bonds3

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

[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (PubChem CID 5396563) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
PubChem CID5396563
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=C/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC1=O
InChIInChI=1S/C15H12N2O5/c1-9-7-14(18)10(2)6-13(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3/b16-13-
InChIKeyGAIZDBSOMBQUOX-SSZFMOIBSA-N
XLogP2.58
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5455714
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 6302139
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
[(Z)-[(1R,2S,7S,8R)-4-methyl-6-oxo-3-tricyclo[6.2.2.02,7]dodeca-4,9-dienylidene]amino] 3-nitrobenzoate
CID 98130677
[(E)-(5-methyl-4-oxo-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-methylbenzoate
CID 6125794
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 5245209
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 6529622
[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
CID 136691655
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
[(Z)-[4-[(3,5-dimethylphenyl)carbamoyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-nitrobenzoate
CID 6198132

Frequently Asked Questions

What is the IUPAC name of [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The IUPAC name of [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (CID 5396563) is [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.
What is the SMILES notation for [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The canonical SMILES for [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is CC1=C/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C(C)=CC1=O.
What is the InChIKey of [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The InChIKey is GAIZDBSOMBQUOX-SSZFMOIBSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9-7-14(18)10(2)6-13(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3/b16-13-.
What are the key properties of [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate has a molecular weight of 300.27 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is sourced from PubChem (CID 5396563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).