2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile

C20H29N2O3P — CID 159753870

IUPAC2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile
SMILESCCOP(=O)(CC#N)OCC.N#CCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C14H17N.C6H12NO3P/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;1-3-9-11(8,6-5-7)10-4-2/h1-5,12,14H,6-10H2;3-4,6H2,1-2H3
InChIKeyNDZPZSKCDOQZJS-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.65
Rot. Bonds7

About 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile

2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile (PubChem CID 159753870) has the molecular formula C20H29N2O3P and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile
PubChem CID159753870
Molecular FormulaC20H29N2O3P
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Name2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile
SMILESCCOP(=O)(CC#N)OCC.N#CCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C14H17N.C6H12NO3P/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;1-3-9-11(8,6-5-7)10-4-2/h1-5,12,14H,6-10H2;3-4,6H2,1-2H3
InChIKeyNDZPZSKCDOQZJS-UHFFFAOYSA-N
XLogP5.65
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propylcyclohexyl)benzene
CID 155887669
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
1-[(1S)-3-(2-diethoxyphosphorylethyl)cyclopentyl]-4-methylbenzene
CID 89257780
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
benzene;cyclopropylbenzene
CID 144638417
[(1S,2S,3R)-2-diethoxyphosphoryl-3-(diethoxyphosphorylmethyl)cyclopentyl]benzene
CID 101053260
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
cyclopropylbenzene;ethylhydrazine
CID 22346635
2-[4-[4-(cyanomethyl)cyclohexyl]phenyl]-3-(dimethylamino)prop-2-enenitrile
CID 72556205
2-[ethoxy(propan-2-yloxy)phosphoryl]acetonitrile
CID 146474105
2-diethoxyphosphoryl-1-[(4R)-2-hydroxy-4-phenyl-1,3-oxazolidin-3-yl]ethanone
CID 164604037
[ethoxy(ethyl)phosphoryl]oxymethylcyclopropane
CID 87083673

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile?
The IUPAC name of 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile (CID 159753870) is 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile.
What is the SMILES notation for 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile?
The canonical SMILES for 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile is CCOP(=O)(CC#N)OCC.N#CCC1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile?
The InChIKey is NDZPZSKCDOQZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C6H12NO3P/c15-11-10-12-6-8-14(9-7-12)13-4-2-1-3-5-13;1-3-9-11(8,6-5-7)10-4-2/h1-5,12,14H,6-10H2;3-4,6H2,1-2H3.
What are the key properties of 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile?
2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile has a molecular weight of 376.44 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylacetonitrile;2-(4-phenylcyclohexyl)acetonitrile is sourced from PubChem (CID 159753870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).