2-[cyanomethyl(methyl)phosphanyl]acetonitrile

C5H7N2P — CID 13183501

IUPAC2-[cyanomethyl(methyl)phosphanyl]acetonitrile
SMILESCP(CC#N)CC#N
InChIInChI=1S/C5H7N2P/c1-8(4-2-6)5-3-7/h4-5H2,1H3
InChIKeyJZBAUQWXGXOYNL-UHFFFAOYSA-N
MW126.10 g/mol
LogP1.15
Rot. Bonds2

About 2-[cyanomethyl(methyl)phosphanyl]acetonitrile

2-[cyanomethyl(methyl)phosphanyl]acetonitrile (PubChem CID 13183501) has the molecular formula C5H7N2P and a molecular weight of 126.10 g/mol. Its IUPAC name is 2-[cyanomethyl(methyl)phosphanyl]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(methyl)phosphanyl]acetonitrile
PubChem CID13183501
Molecular FormulaC5H7N2P
Molecular Weight126.10 g/mol
Exact Mass126.03
IUPAC Name2-[cyanomethyl(methyl)phosphanyl]acetonitrile
SMILESCP(CC#N)CC#N
InChIInChI=1S/C5H7N2P/c1-8(4-2-6)5-3-7/h4-5H2,1H3
InChIKeyJZBAUQWXGXOYNL-UHFFFAOYSA-N
XLogP1.15
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.10
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl(methoxy)phosphinous acid
CID 163709063
cyanophosphanium
CID 23594344
propanenitrile bromide
CID 19792087
propane;trimethylphosphane
CID 158537949
2-[ethyl(trimethylsilyl)amino]acetonitrile
CID 87072278
butane;propanenitrile
CID 174979809
(2S)-2-deuteriopropanenitrile
CID 136728619
formonitrile;propanenitrile
CID 174670578
ruthenium;trimethylphosphane
CID 159326675
3-[chloro(methyl)phosphanyl]oxypropanenitrile
CID 20605747
acetonitrile;titanium(4+);tetrachloride
CID 174780013
ethanol;propanenitrile;hydrate
CID 158101075

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(methyl)phosphanyl]acetonitrile?
The IUPAC name of 2-[cyanomethyl(methyl)phosphanyl]acetonitrile (CID 13183501) is 2-[cyanomethyl(methyl)phosphanyl]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(methyl)phosphanyl]acetonitrile?
The canonical SMILES for 2-[cyanomethyl(methyl)phosphanyl]acetonitrile is CP(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl(methyl)phosphanyl]acetonitrile?
The InChIKey is JZBAUQWXGXOYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N2P/c1-8(4-2-6)5-3-7/h4-5H2,1H3.
What are the key properties of 2-[cyanomethyl(methyl)phosphanyl]acetonitrile?
2-[cyanomethyl(methyl)phosphanyl]acetonitrile has a molecular weight of 126.10 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(methyl)phosphanyl]acetonitrile is sourced from PubChem (CID 13183501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).