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

C15H11N3O7 — CID 6302139

IUPAC[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
SMILESCC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)=CC1=O
InChIInChI=1S/C15H11N3O7/c1-8-6-14(19)9(2)5-12(8)16-25-15(20)11-4-3-10(17(21)22)7-13(11)18(23)24/h3-7H,1-2H3/b16-12+
InChIKeyOLUBPUCGJJZGPH-FOWTUZBSSA-N
MW345.27 g/mol
LogP2.49
Rot. Bonds4

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

[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate (PubChem CID 6302139) has the molecular formula C15H11N3O7 and a molecular weight of 345.27 g/mol. Its IUPAC name is [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate.

Molecular Properties

Compound Name[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
PubChem CID6302139
Molecular FormulaC15H11N3O7
Molecular Weight345.27 g/mol
Exact Mass345.06
IUPAC Name[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
SMILESCC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)=CC1=O
InChIInChI=1S/C15H11N3O7/c1-8-6-14(19)9(2)5-12(8)16-25-15(20)11-4-3-10(17(21)22)7-13(11)18(23)24/h3-7H,1-2H3/b16-12+
InChIKeyOLUBPUCGJJZGPH-FOWTUZBSSA-N
XLogP2.49
TPSA142.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 5245209
[(Z)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
CID 5396563
amino 2,4-dinitrobenzoate
CID 171789666
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
chloryl 2,4-dinitrobenzoate
CID 141207140
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
(2-methoxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) 2,4-dinitrobenzoate
CID 22922345
dimethyl 5-[(2,4-dinitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 5094834
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
[(Z)-(3-chloro-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-nitrobenzoate
CID 5373137
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908

Frequently Asked Questions

What is the IUPAC name of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
The IUPAC name of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate (CID 6302139) is [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate.
What is the SMILES notation for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
The canonical SMILES for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate is CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)=CC1=O.
What is the InChIKey of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
The InChIKey is OLUBPUCGJJZGPH-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H11N3O7/c1-8-6-14(19)9(2)5-12(8)16-25-15(20)11-4-3-10(17(21)22)7-13(11)18(23)24/h3-7H,1-2H3/b16-12+.
What are the key properties of [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate?
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate has a molecular weight of 345.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate is sourced from PubChem (CID 6302139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).