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

C15H12N2O5 — CID 5455714

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

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

[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (PubChem CID 5455714) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
PubChem CID5455714
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIInChI=1S/C15H12N2O5/c1-9-10(2)14(18)7-6-13(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3/b16-13+
InChIKeyXWZPYAHUXBLVSY-DTQAZKPQSA-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

[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5396563
[(Z)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzenesulfonate
CID 6124509
[[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]amino] 3-nitrobenzoate
CID 5244985
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
[(2-oxo-1H-indol-3-ylidene)amino] 3-nitrobenzoate
CID 136691655
[(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
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
[[amino-(3-nitrophenyl)methylidene]amino] 3-chloro-4-methylbenzoate
CID 2911415
formyl 3-nitrobenzoate
CID 151361935
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
[(2-methoxyphenyl)methylideneamino] 3-nitrobenzoate
CID 728085

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The IUPAC name of [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (CID 5455714) is [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.
What is the SMILES notation for [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The canonical SMILES for [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O.
What is the InChIKey of [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The InChIKey is XWZPYAHUXBLVSY-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9-10(2)14(18)7-6-13(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 [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
[(E)-(2,3-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 [(E)-(2,3-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is sourced from PubChem (CID 5455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).