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

C10H17N2OP — CID 57187660

IUPAC3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile
SMILESCCCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C10H17N2OP/c1-2-3-8-14(13,9-4-6-11)10-5-7-12/h2-5,8-10H2,1H3
InChIKeyDVPYCPXDIHSQTM-UHFFFAOYSA-N
MW212.23 g/mol
LogP2.98
Rot. Bonds7

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

3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile (PubChem CID 57187660) has the molecular formula C10H17N2OP and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile
PubChem CID57187660
Molecular FormulaC10H17N2OP
Molecular Weight212.23 g/mol
Exact Mass212.11
IUPAC Name3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile
SMILESCCCCP(=O)(CCC#N)CCC#N
InChIInChI=1S/C10H17N2OP/c1-2-3-8-14(13,9-4-6-11)10-5-7-12/h2-5,8-10H2,1H3
InChIKeyDVPYCPXDIHSQTM-UHFFFAOYSA-N
XLogP2.98
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 52.98
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-[butyl(2-cyanoethyl)phosphoryl]propanenitrile?
The IUPAC name of 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile (CID 57187660) is 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile.
What is the SMILES notation for 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile?
The canonical SMILES for 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile is CCCCP(=O)(CCC#N)CCC#N.
What is the InChIKey of 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile?
The InChIKey is DVPYCPXDIHSQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2OP/c1-2-3-8-14(13,9-4-6-11)10-5-7-12/h2-5,8-10H2,1H3.
What are the key properties of 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile?
3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile has a molecular weight of 212.23 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-cyanoethyl)phosphoryl]propanenitrile is sourced from PubChem (CID 57187660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).