2-(3-cyanophenyl)propan-2-ylphosphonic acid

C10H12NO3P — CID 22677001

IUPAC2-(3-cyanophenyl)propan-2-ylphosphonic acid
SMILESCC(C)(c1cccc(C#N)c1)P(=O)(O)O
InChIInChI=1S/C10H12NO3P/c1-10(2,15(12,13)14)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyDTXRTVYMMKPYBY-UHFFFAOYSA-N
MW225.18 g/mol
LogP1.97
Rot. Bonds2

About 2-(3-cyanophenyl)propan-2-ylphosphonic acid

2-(3-cyanophenyl)propan-2-ylphosphonic acid (PubChem CID 22677001) has the molecular formula C10H12NO3P and a molecular weight of 225.18 g/mol. Its IUPAC name is 2-(3-cyanophenyl)propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-(3-cyanophenyl)propan-2-ylphosphonic acid
PubChem CID22677001
Molecular FormulaC10H12NO3P
Molecular Weight225.18 g/mol
Exact Mass225.06
IUPAC Name2-(3-cyanophenyl)propan-2-ylphosphonic acid
SMILESCC(C)(c1cccc(C#N)c1)P(=O)(O)O
InChIInChI=1S/C10H12NO3P/c1-10(2,15(12,13)14)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3,(H2,12,13,14)
InChIKeyDTXRTVYMMKPYBY-UHFFFAOYSA-N
XLogP1.97
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(3-cyanophenyl)propan-2-ylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-cyanophenyl)pentan-3-ylphosphonic acid
CID 19982712
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-cyano-N-(2,2-diphenylpropyl)benzamide
CID 16567575
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyanophenyl)propan-2-ylphosphonic acid?
The IUPAC name of 2-(3-cyanophenyl)propan-2-ylphosphonic acid (CID 22677001) is 2-(3-cyanophenyl)propan-2-ylphosphonic acid.
What is the SMILES notation for 2-(3-cyanophenyl)propan-2-ylphosphonic acid?
The canonical SMILES for 2-(3-cyanophenyl)propan-2-ylphosphonic acid is CC(C)(c1cccc(C#N)c1)P(=O)(O)O.
What is the InChIKey of 2-(3-cyanophenyl)propan-2-ylphosphonic acid?
The InChIKey is DTXRTVYMMKPYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12NO3P/c1-10(2,15(12,13)14)9-5-3-4-8(6-9)7-11/h3-6H,1-2H3,(H2,12,13,14).
What are the key properties of 2-(3-cyanophenyl)propan-2-ylphosphonic acid?
2-(3-cyanophenyl)propan-2-ylphosphonic acid has a molecular weight of 225.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyanophenyl)propan-2-ylphosphonic acid is sourced from PubChem (CID 22677001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).