3-[prop-2-enyl(propyl)phosphoryl]propanenitrile

C9H16NOP — CID 164992982

IUPAC3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
SMILESC=CCP(=O)(CCC)CCC#N
InChIInChI=1S/C9H16NOP/c1-3-7-12(11,8-4-2)9-5-6-10/h3H,1,4-5,7-9H2,2H3
InChIKeyXLDZGZQSWUNICL-UHFFFAOYSA-N
MW185.21 g/mol
LogP2.86
Rot. Bonds6

About 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile

3-[prop-2-enyl(propyl)phosphoryl]propanenitrile (PubChem CID 164992982) has the molecular formula C9H16NOP and a molecular weight of 185.21 g/mol. Its IUPAC name is 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile.

Molecular Properties

Compound Name3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
PubChem CID164992982
Molecular FormulaC9H16NOP
Molecular Weight185.21 g/mol
Exact Mass185.10
IUPAC Name3-[prop-2-enyl(propyl)phosphoryl]propanenitrile
SMILESC=CCP(=O)(CCC)CCC#N
InChIInChI=1S/C9H16NOP/c1-3-7-12(11,8-4-2)9-5-6-10/h3H,1,4-5,7-9H2,2H3
InChIKeyXLDZGZQSWUNICL-UHFFFAOYSA-N
XLogP2.86
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-[2-[bis(2-cyanoethyl)phosphoryl]ethyl-(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]ethyl-propylphosphoryl]propanenitrile
CID 164992986
3-diethylphosphorylprop-1-ene
CID 13431646
3-[3-[bis(2-cyanoethyl)phosphoryl]propyl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165667
3-[bis[3-[bis(2-cyanoethyl)phosphoryl]propyl]phosphoryl]propanenitrile
CID 167165668
4-[bis(2-cyanoethyl)phosphoryl]butanenitrile
CID 167165595
3-[bis(2-cyanoethyl)phosphoryl-(2-cyanoethyl)phosphoryl]propanenitrile
CID 167165584
but-1-ene;pentanedinitrile
CID 174847080
butanenitrile;ethene;prop-1-ene
CID 134324567
2-[2-[bis(2-cyanoethyl)phosphoryl]ethyl]propanedioic acid
CID 88837142
sodium 2-cyanoethyl(ethoxy)phosphinate
CID 110190928
3-[bis(ethenyl)-ethylsilyl]propanenitrile
CID 175566414
butanenitrile;ethane
CID 91457061

Frequently Asked Questions

What is the IUPAC name of 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile?
The IUPAC name of 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile (CID 164992982) is 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile.
What is the SMILES notation for 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile?
The canonical SMILES for 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile is C=CCP(=O)(CCC)CCC#N.
What is the InChIKey of 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile?
The InChIKey is XLDZGZQSWUNICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NOP/c1-3-7-12(11,8-4-2)9-5-6-10/h3H,1,4-5,7-9H2,2H3.
What are the key properties of 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile?
3-[prop-2-enyl(propyl)phosphoryl]propanenitrile has a molecular weight of 185.21 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[prop-2-enyl(propyl)phosphoryl]propanenitrile is sourced from PubChem (CID 164992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).