4-(2-cyano-4-nitrophenyl)but-3-enoic acid

C11H8N2O4 — CID 170484154

IUPAC4-(2-cyano-4-nitrophenyl)but-3-enoic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1C=CCC(=O)O
InChIInChI=1S/C11H8N2O4/c12-7-9-6-10(13(16)17)5-4-8(9)2-1-3-11(14)15/h1-2,4-6H,3H2,(H,14,15)
InChIKeyOWGHGCADLIPTRV-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.95
Rot. Bonds4

About 4-(2-cyano-4-nitrophenyl)but-3-enoic acid

4-(2-cyano-4-nitrophenyl)but-3-enoic acid (PubChem CID 170484154) has the molecular formula C11H8N2O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is 4-(2-cyano-4-nitrophenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(2-cyano-4-nitrophenyl)but-3-enoic acid
PubChem CID170484154
Molecular FormulaC11H8N2O4
Molecular Weight232.20 g/mol
Exact Mass232.05
IUPAC Name4-(2-cyano-4-nitrophenyl)but-3-enoic acid
SMILESN#Cc1cc([N+](=O)[O-])ccc1C=CCC(=O)O
InChIInChI=1S/C11H8N2O4/c12-7-9-6-10(13(16)17)5-4-8(9)2-1-3-11(14)15/h1-2,4-6H,3H2,(H,14,15)
InChIKeyOWGHGCADLIPTRV-UHFFFAOYSA-N
XLogP1.95
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915
2-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485878
2-cyano-4-nitrobenzoic acid
CID 14468708
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
2-cyano-4-nitrophenolate
CID 15373227
3-(2-amino-4-nitrophenyl)prop-2-en-1-ol
CID 169453618
2-(2-bromoacetyl)-5-nitrobenzonitrile
CID 88928904
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
CID 169476312
4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enoic acid
CID 170483931
ethyl 4-(2-amino-5-nitrophenyl)but-3-enoate
CID 170796488
4-(3-methoxy-5-nitrophenyl)but-3-enoic acid
CID 170484219

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-nitrophenyl)but-3-enoic acid?
The IUPAC name of 4-(2-cyano-4-nitrophenyl)but-3-enoic acid (CID 170484154) is 4-(2-cyano-4-nitrophenyl)but-3-enoic acid.
What is the SMILES notation for 4-(2-cyano-4-nitrophenyl)but-3-enoic acid?
The canonical SMILES for 4-(2-cyano-4-nitrophenyl)but-3-enoic acid is N#Cc1cc([N+](=O)[O-])ccc1C=CCC(=O)O.
What is the InChIKey of 4-(2-cyano-4-nitrophenyl)but-3-enoic acid?
The InChIKey is OWGHGCADLIPTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c12-7-9-6-10(13(16)17)5-4-8(9)2-1-3-11(14)15/h1-2,4-6H,3H2,(H,14,15).
What are the key properties of 4-(2-cyano-4-nitrophenyl)but-3-enoic acid?
4-(2-cyano-4-nitrophenyl)but-3-enoic acid has a molecular weight of 232.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-nitrophenyl)but-3-enoic acid is sourced from PubChem (CID 170484154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).