2-(3-phosphonatopentan-3-yl)benzonitrile

C12H14NO3P-2 — CID 86737208

IUPAC2-(3-phosphonatopentan-3-yl)benzonitrile
SMILESCCC(CC)(c1ccccc1C#N)P(=O)([O-])[O-]
InChIInChI=1S/C12H16NO3P/c1-3-12(4-2,17(14,15)16)11-8-6-5-7-10(11)9-13/h5-8H,3-4H2,1-2H3,(H2,14,15,16)/p-2
InChIKeyTWSAVNKDDKZPHO-UHFFFAOYSA-L
MW251.22 g/mol
LogP1.49
Rot. Bonds4

About 2-(3-phosphonatopentan-3-yl)benzonitrile

2-(3-phosphonatopentan-3-yl)benzonitrile (PubChem CID 86737208) has the molecular formula C12H14NO3P-2 and a molecular weight of 251.22 g/mol. Its IUPAC name is 2-(3-phosphonatopentan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-phosphonatopentan-3-yl)benzonitrile
PubChem CID86737208
Molecular FormulaC12H14NO3P-2
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name2-(3-phosphonatopentan-3-yl)benzonitrile
SMILESCCC(CC)(c1ccccc1C#N)P(=O)([O-])[O-]
InChIInChI=1S/C12H16NO3P/c1-3-12(4-2,17(14,15)16)11-8-6-5-7-10(11)9-13/h5-8H,3-4H2,1-2H3,(H2,14,15,16)/p-2
InChIKeyTWSAVNKDDKZPHO-UHFFFAOYSA-L
XLogP1.49
TPSA86.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-phosphonatopentan-3-yl)benzonitrile?
The IUPAC name of 2-(3-phosphonatopentan-3-yl)benzonitrile (CID 86737208) is 2-(3-phosphonatopentan-3-yl)benzonitrile.
What is the SMILES notation for 2-(3-phosphonatopentan-3-yl)benzonitrile?
The canonical SMILES for 2-(3-phosphonatopentan-3-yl)benzonitrile is CCC(CC)(c1ccccc1C#N)P(=O)([O-])[O-].
What is the InChIKey of 2-(3-phosphonatopentan-3-yl)benzonitrile?
The InChIKey is TWSAVNKDDKZPHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H16NO3P/c1-3-12(4-2,17(14,15)16)11-8-6-5-7-10(11)9-13/h5-8H,3-4H2,1-2H3,(H2,14,15,16)/p-2.
What are the key properties of 2-(3-phosphonatopentan-3-yl)benzonitrile?
2-(3-phosphonatopentan-3-yl)benzonitrile has a molecular weight of 251.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phosphonatopentan-3-yl)benzonitrile is sourced from PubChem (CID 86737208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).