[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate

C15H12N2O5 — CID 885308

IUPAC[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5/c1-9-6-13(18)7-10(2)14(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3
InChIKeyCFPDHOQNLVULIM-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.58
Rot. Bonds3

About [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate

[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (PubChem CID 885308) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.

Molecular Properties

Compound Name[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
PubChem CID885308
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate
SMILESCC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H12N2O5/c1-9-6-13(18)7-10(2)14(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3
InChIKeyCFPDHOQNLVULIM-UHFFFAOYSA-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

3-Nitrobenzoic acid
CID 8497
4-Methyl-3-nitrobenzoic acid
CID 7319
2-Methyl-3-nitrobenzoic acid
CID 16096
Methyl 3,5-dinitrobenzoate
CID 222067
3-Nitrobenzoic acid, sodium salt
CID 70014
3H-2,1-Benzoxamercurole, 7-nitro-3-oxo-
CID 16683038
3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
CID 2773492
Ethyl 3,5-dinitrobenzoate
CID 69255
2-Methyl-5-nitrobenzoic acid
CID 519683
Methyl 3-nitrobenzoate
CID 69260
Ethyl 3-nitrobenzoate
CID 69261
4-Fluoro-3-nitrobenzoic acid
CID 67987

Frequently Asked Questions

What is the IUPAC name of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The IUPAC name of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate (CID 885308) is [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate.
What is the SMILES notation for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The canonical SMILES for [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is CC1=CC(=O)C=C(C)C1=NOC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
The InChIKey is CFPDHOQNLVULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-9-6-13(18)7-10(2)14(9)16-22-15(19)11-4-3-5-12(8-11)17(20)21/h3-8H,1-2H3.
What are the key properties of [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate?
[(2,6-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 [(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 3-nitrobenzoate is sourced from PubChem (CID 885308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).