4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid

C16H12N2O4 — CID 82139681

IUPAC4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
SMILESN#CC(Cc1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4/c17-10-14(12-5-7-15(8-6-12)18(21)22)9-11-1-3-13(4-2-11)16(19)20/h1-8,14H,9H2,(H,19,20)
InChIKeyQDSOKKZTJIJDNO-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.14
Rot. Bonds5

About 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid

4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid (PubChem CID 82139681) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
PubChem CID82139681
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid
SMILESN#CC(Cc1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4/c17-10-14(12-5-7-15(8-6-12)18(21)22)9-11-1-3-13(4-2-11)16(19)20/h1-8,14H,9H2,(H,19,20)
InChIKeyQDSOKKZTJIJDNO-UHFFFAOYSA-N
XLogP3.14
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.14
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

3-(4-chlorophenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721506
2-(4-methylphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139969
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
2-(4-ethoxyphenyl)-3-(4-nitrophenyl)propanenitrile
CID 82139986
cesium;hydride;4-nitrobenzoic acid
CID 174438488
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
2-cyano-3-(4-nitrophenyl)propanoate
CID 20500779
4-nitrobenzoic acid;trimethylsilane
CID 175438853
2-cyano-3-(4-nitrophenyl)propanamide
CID 23829421
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
4-[1-cyano-2-(3-methoxyphenyl)ethyl]benzoic acid
CID 82141126

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid (CID 82139681) is 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid is N#CC(Cc1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid?
The InChIKey is QDSOKKZTJIJDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-10-14(12-5-7-15(8-6-12)18(21)22)9-11-1-3-13(4-2-11)16(19)20/h1-8,14H,9H2,(H,19,20).
What are the key properties of 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid?
4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-2-(4-nitrophenyl)ethyl]benzoic acid is sourced from PubChem (CID 82139681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).