2-cyclopropyl-2-diethoxyphosphorylacetonitrile

C9H16NO3P — CID 90197337

IUPAC2-cyclopropyl-2-diethoxyphosphorylacetonitrile
SMILESCCOP(=O)(OCC)C(C#N)C1CC1
InChIInChI=1S/C9H16NO3P/c1-3-12-14(11,13-4-2)9(7-10)8-5-6-8/h8-9H,3-6H2,1-2H3
InChIKeyPEGPNRLIIAKSQH-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.55
Rot. Bonds6

About 2-cyclopropyl-2-diethoxyphosphorylacetonitrile

2-cyclopropyl-2-diethoxyphosphorylacetonitrile (PubChem CID 90197337) has the molecular formula C9H16NO3P and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-cyclopropyl-2-diethoxyphosphorylacetonitrile.

Molecular Properties

Compound Name2-cyclopropyl-2-diethoxyphosphorylacetonitrile
PubChem CID90197337
Molecular FormulaC9H16NO3P
Molecular Weight217.20 g/mol
Exact Mass217.09
IUPAC Name2-cyclopropyl-2-diethoxyphosphorylacetonitrile
SMILESCCOP(=O)(OCC)C(C#N)C1CC1
InChIInChI=1S/C9H16NO3P/c1-3-12-14(11,13-4-2)9(7-10)8-5-6-8/h8-9H,3-6H2,1-2H3
InChIKeyPEGPNRLIIAKSQH-UHFFFAOYSA-N
XLogP2.55
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342
2-diethoxyphosphorylbutanenitrile
CID 13179404
1,4-bis[diethoxyphosphoryl-(4-methoxycyclohexyl)methyl]cyclohexane
CID 140510025
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
CID 12845692
[cyano(diethoxyphosphoryl)methyl]phosphonic acid
CID 87504959
[cyano(cyclohexyl)methyl] diethyl phosphate
CID 11716034
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
N-[cyano(diethoxyphosphoryl)methyl]formamide
CID 15470141
3-diethoxyphosphorylpentanenitrile
CID 54443220
1-cyclopropyl-2-diethoxyphosphorylpropan-1-one
CID 71426215
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
3-diethoxyphosphorylbut-1-ene
CID 13357671

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-diethoxyphosphorylacetonitrile?
The IUPAC name of 2-cyclopropyl-2-diethoxyphosphorylacetonitrile (CID 90197337) is 2-cyclopropyl-2-diethoxyphosphorylacetonitrile.
What is the SMILES notation for 2-cyclopropyl-2-diethoxyphosphorylacetonitrile?
The canonical SMILES for 2-cyclopropyl-2-diethoxyphosphorylacetonitrile is CCOP(=O)(OCC)C(C#N)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-diethoxyphosphorylacetonitrile?
The InChIKey is PEGPNRLIIAKSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO3P/c1-3-12-14(11,13-4-2)9(7-10)8-5-6-8/h8-9H,3-6H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-diethoxyphosphorylacetonitrile?
2-cyclopropyl-2-diethoxyphosphorylacetonitrile has a molecular weight of 217.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-diethoxyphosphorylacetonitrile is sourced from PubChem (CID 90197337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).