2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile

C12H22NO3P — CID 54096254

IUPAC2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile
SMILESCCOP(=O)(CC1CCCC1CC#N)OCC
InChIInChI=1S/C12H22NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-6-11(12)8-9-13/h11-12H,3-8,10H2,1-2H3
InChIKeyMXICOUWSWOUMIA-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.58
Rot. Bonds7

About 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile

2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile (PubChem CID 54096254) has the molecular formula C12H22NO3P and a molecular weight of 259.29 g/mol. Its IUPAC name is 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile
PubChem CID54096254
Molecular FormulaC12H22NO3P
Molecular Weight259.29 g/mol
Exact Mass259.13
IUPAC Name2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile
SMILESCCOP(=O)(CC1CCCC1CC#N)OCC
InChIInChI=1S/C12H22NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-6-11(12)8-9-13/h11-12H,3-8,10H2,1-2H3
InChIKeyMXICOUWSWOUMIA-UHFFFAOYSA-N
XLogP3.58
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.58
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-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile?
The IUPAC name of 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile (CID 54096254) is 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile?
The canonical SMILES for 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile is CCOP(=O)(CC1CCCC1CC#N)OCC.
What is the InChIKey of 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile?
The InChIKey is MXICOUWSWOUMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-6-11(12)8-9-13/h11-12H,3-8,10H2,1-2H3.
What are the key properties of 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile?
2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile has a molecular weight of 259.29 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethoxyphosphorylmethyl)cyclopentyl]acetonitrile is sourced from PubChem (CID 54096254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).