2-diethoxyphosphoryl-3-methylbutanenitrile

C9H18NO3P — CID 11031342

IUPAC2-diethoxyphosphoryl-3-methylbutanenitrile
SMILESCCOP(=O)(OCC)C(C#N)C(C)C
InChIInChI=1S/C9H18NO3P/c1-5-12-14(11,13-6-2)9(7-10)8(3)4/h8-9H,5-6H2,1-4H3
InChIKeyTXMNHLKZJPMSGH-UHFFFAOYSA-N
MW219.22 g/mol
LogP2.80
Rot. Bonds6

About 2-diethoxyphosphoryl-3-methylbutanenitrile

2-diethoxyphosphoryl-3-methylbutanenitrile (PubChem CID 11031342) has the molecular formula C9H18NO3P and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-3-methylbutanenitrile.

Molecular Properties

Compound Name2-diethoxyphosphoryl-3-methylbutanenitrile
PubChem CID11031342
Molecular FormulaC9H18NO3P
Molecular Weight219.22 g/mol
Exact Mass219.10
IUPAC Name2-diethoxyphosphoryl-3-methylbutanenitrile
SMILESCCOP(=O)(OCC)C(C#N)C(C)C
InChIInChI=1S/C9H18NO3P/c1-5-12-14(11,13-6-2)9(7-10)8(3)4/h8-9H,5-6H2,1-4H3
InChIKeyTXMNHLKZJPMSGH-UHFFFAOYSA-N
XLogP2.80
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.80
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-diethoxyphosphorylbutanenitrile
CID 13179404
3,3-bis(diethoxyphosphoryl)propanenitrile
CID 15162590
3-diethoxyphosphorylbut-1-ene
CID 13357671
[cyano(diethoxyphosphoryl)methyl]phosphonic acid
CID 87504959
3-diethoxyphosphorylpentanenitrile
CID 54443220
2-diethoxyphosphoryl-2-(dimethylamino)acetonitrile
CID 12845692
2-cyclopropyl-2-diethoxyphosphorylacetonitrile
CID 90197337
N-[cyano(diethoxyphosphoryl)methyl]formamide
CID 15470141
2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
2-[ethoxy(propan-2-yloxy)phosphoryl]acetonitrile
CID 146474105

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-3-methylbutanenitrile?
The IUPAC name of 2-diethoxyphosphoryl-3-methylbutanenitrile (CID 11031342) is 2-diethoxyphosphoryl-3-methylbutanenitrile.
What is the SMILES notation for 2-diethoxyphosphoryl-3-methylbutanenitrile?
The canonical SMILES for 2-diethoxyphosphoryl-3-methylbutanenitrile is CCOP(=O)(OCC)C(C#N)C(C)C.
What is the InChIKey of 2-diethoxyphosphoryl-3-methylbutanenitrile?
The InChIKey is TXMNHLKZJPMSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO3P/c1-5-12-14(11,13-6-2)9(7-10)8(3)4/h8-9H,5-6H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-3-methylbutanenitrile?
2-diethoxyphosphoryl-3-methylbutanenitrile has a molecular weight of 219.22 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-3-methylbutanenitrile is sourced from PubChem (CID 11031342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).