4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid

C13H11N3O4 — CID 115499946

IUPAC4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid
SMILESN#Cc1cc(NC2C=CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c14-7-9-6-11(3-4-12(9)16(19)20)15-10-2-1-8(5-10)13(17)18/h1-4,6,8,10,15H,5H2,(H,17,18)
InChIKeyRKAHVYUIRCOPOP-UHFFFAOYSA-N
MW273.25 g/mol
LogP1.91
Rot. Bonds4

About 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid

4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid (PubChem CID 115499946) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid
PubChem CID115499946
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid
SMILESN#Cc1cc(NC2C=CC(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c14-7-9-6-11(3-4-12(9)16(19)20)15-10-2-1-8(5-10)13(17)18/h1-4,6,8,10,15H,5H2,(H,17,18)
InChIKeyRKAHVYUIRCOPOP-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-(4-cyano-2-nitroanilino)cyclopent-2-ene-1-carboxylic acid
CID 79216257
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
1-[(3-cyano-4-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 115499973
5-[(3-cyano-4-nitroanilino)methyl]oxolane-2-carboxylic acid
CID 115499958
5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
CID 75523744
5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-nitrobenzonitrile
CID 115500260
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
CID 115500441

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid (CID 115499946) is 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid is N#Cc1cc(NC2C=CC(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
The InChIKey is RKAHVYUIRCOPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c14-7-9-6-11(3-4-12(9)16(19)20)15-10-2-1-8(5-10)13(17)18/h1-4,6,8,10,15H,5H2,(H,17,18).
What are the key properties of 4-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid?
4-(3-cyano-4-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-(3-cyano-4-nitroanilino)cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 115499946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).