4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid

C13H11N3O4 — CID 79216257

IUPAC4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
SMILESN#Cc1ccc(NC2C=CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4/c14-7-8-1-4-11(12(5-8)16(19)20)15-10-3-2-9(6-10)13(17)18/h1-5,9-10,15H,6H2,(H,17,18)
InChIKeyXUOQNSCFIFHPEY-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.91
Rot. Bonds4

About 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid

4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 79216257) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
PubChem CID79216257
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
SMILESN#Cc1ccc(NC2C=CC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4/c14-7-8-1-4-11(12(5-8)16(19)20)15-10-3-2-9(6-10)13(17)18/h1-5,9-10,15H,6H2,(H,17,18)
InChIKeyXUOQNSCFIFHPEY-UHFFFAOYSA-N
XLogP1.91
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 115499946
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
(2S)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795882
(2R)-2-(4-cyano-2-nitroanilino)-N-cyclopentylpropanamide
CID 94795883
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148
2-cyano-N-(4-cyano-2-nitrophenyl)propanamide
CID 107856935
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid (CID 79216257) is 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid is N#Cc1ccc(NC2C=CC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is XUOQNSCFIFHPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-7-8-1-4-11(12(5-8)16(19)20)15-10-3-2-9(6-10)13(17)18/h1-5,9-10,15H,6H2,(H,17,18).
What are the key properties of 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 79216257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).