Phosphonic acid, (1-cyano-2-methylpropyl)-, diethyl ester

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Basic information

CAS: 60755-26-2
Standard SMILES: CCOP(=O)(OCC)C(C#N)C(C)C
InChIKey: TXMNHLKZJPMSGH-UHFFFAOYSA-N
Molecular formula: C9H18NO3P
Average molar mass: 219.22 g/mol
Monoisotopic mass: 219.10243007

Names & identifiers

Preferred name: Phosphonic acid, (1-cyano-2-methylpropyl)-, diethyl ester
IUPAC: 2-diethoxyphosphoryl-3-methylbutanenitrile

Names & synonyms

60755-26-22-(diethylphosphono)isovaleronitrilePhosphonic acid, (1-cyano-2-methylpropyl)-, diethyl esterSCHEMBL9342999DTXSID40452620TXMNHLKZJPMSGH-UHFFFAOYSA-NDiethyl (1-cyano-2-methylpropyl)phosphonate

Database identifiers

CAS: 60755-26-2
PubChem CID: 11031342
DTXSID: DTXSID40452620

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 59.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 246

Related reactions

8 records

New reaction record

HRID 5663As reactantuspto-grants-1993_09

HRID 5665As reactantuspto-grants-1993_09

HRID 123299As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 935411As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1464466As reactantuspto-grants-1994_04

HRID 1464467As reactantuspto-grants-1994_04

HRID 1707780As reactantuspto-grants-1994_10

HRID 1707782As reactantuspto-grants-1994_10

Compound notes

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