3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile

C7H11N2OP — CID 54042304

IUPAC3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile
SMILESCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C7H11N2OP/c1-11(10,6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3
InChIKeyLNESPAROBMUDRI-UHFFFAOYSA-N
MW170.15 g/mol
LogP1.81
Rot. Bonds4

About 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile

3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile (PubChem CID 54042304) has the molecular formula C7H11N2OP and a molecular weight of 170.15 g/mol. Its IUPAC name is 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile
PubChem CID54042304
Molecular FormulaC7H11N2OP
Molecular Weight170.15 g/mol
Exact Mass170.06
IUPAC Name3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile
SMILESCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C7H11N2OP/c1-11(10,6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3
InChIKeyLNESPAROBMUDRI-UHFFFAOYSA-N
XLogP1.81
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile (CID 54042304) is 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile is CP(=O)(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile?
The InChIKey is LNESPAROBMUDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2OP/c1-11(10,6-2-4-8)7-3-5-9/h2-3,6-7H2,1H3.
What are the key properties of 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile?
3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile has a molecular weight of 170.15 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(methyl)phosphoryl]propanenitrile is sourced from PubChem (CID 54042304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).