3-(3-cyanophenyl)pentan-3-ylphosphonic acid

C12H16NO3P — CID 19982712

IUPAC3-(3-cyanophenyl)pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1cccc(C#N)c1)P(=O)(O)O
InChIInChI=1S/C12H16NO3P/c1-3-12(4-2,17(14,15)16)11-7-5-6-10(8-11)9-13/h5-8H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyZVZUOAFEOFANLB-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.75
Rot. Bonds4

About 3-(3-cyanophenyl)pentan-3-ylphosphonic acid

3-(3-cyanophenyl)pentan-3-ylphosphonic acid (PubChem CID 19982712) has the molecular formula C12H16NO3P and a molecular weight of 253.24 g/mol. Its IUPAC name is 3-(3-cyanophenyl)pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)pentan-3-ylphosphonic acid
PubChem CID19982712
Molecular FormulaC12H16NO3P
Molecular Weight253.24 g/mol
Exact Mass253.09
IUPAC Name3-(3-cyanophenyl)pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1cccc(C#N)c1)P(=O)(O)O
InChIInChI=1S/C12H16NO3P/c1-3-12(4-2,17(14,15)16)11-7-5-6-10(8-11)9-13/h5-8H,3-4H2,1-2H3,(H2,14,15,16)
InChIKeyZVZUOAFEOFANLB-UHFFFAOYSA-N
XLogP2.75
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(3-cyanophenyl)pentan-3-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

2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
2-(3-cyanophenyl)-2-methylpentanedioic acid
CID 117050144
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
3-oxohexanoic acid;3-(trifluoromethyl)benzonitrile
CID 174930976
3-cyano-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18165823
3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
CID 169282312

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)pentan-3-ylphosphonic acid?
The IUPAC name of 3-(3-cyanophenyl)pentan-3-ylphosphonic acid (CID 19982712) is 3-(3-cyanophenyl)pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-(3-cyanophenyl)pentan-3-ylphosphonic acid?
The canonical SMILES for 3-(3-cyanophenyl)pentan-3-ylphosphonic acid is CCC(CC)(c1cccc(C#N)c1)P(=O)(O)O.
What is the InChIKey of 3-(3-cyanophenyl)pentan-3-ylphosphonic acid?
The InChIKey is ZVZUOAFEOFANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3P/c1-3-12(4-2,17(14,15)16)11-7-5-6-10(8-11)9-13/h5-8H,3-4H2,1-2H3,(H2,14,15,16).
What are the key properties of 3-(3-cyanophenyl)pentan-3-ylphosphonic acid?
3-(3-cyanophenyl)pentan-3-ylphosphonic acid has a molecular weight of 253.24 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)pentan-3-ylphosphonic acid is sourced from PubChem (CID 19982712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).