2-[butoxy(methyl)phosphoryl]oxyacetonitrile

C7H14NO3P — CID 71443697

IUPAC2-[butoxy(methyl)phosphoryl]oxyacetonitrile
SMILESCCCCOP(C)(=O)OCC#N
InChIInChI=1S/C7H14NO3P/c1-3-4-6-10-12(2,9)11-7-5-8/h3-4,6-7H2,1-2H3
InChIKeyHEAZSORYYQHABX-UHFFFAOYSA-N
MW191.17 g/mol
LogP2.17
Rot. Bonds6

About 2-[butoxy(methyl)phosphoryl]oxyacetonitrile

2-[butoxy(methyl)phosphoryl]oxyacetonitrile (PubChem CID 71443697) has the molecular formula C7H14NO3P and a molecular weight of 191.17 g/mol. Its IUPAC name is 2-[butoxy(methyl)phosphoryl]oxyacetonitrile.

Molecular Properties

Compound Name2-[butoxy(methyl)phosphoryl]oxyacetonitrile
PubChem CID71443697
Molecular FormulaC7H14NO3P
Molecular Weight191.17 g/mol
Exact Mass191.07
IUPAC Name2-[butoxy(methyl)phosphoryl]oxyacetonitrile
SMILESCCCCOP(C)(=O)OCC#N
InChIInChI=1S/C7H14NO3P/c1-3-4-6-10-12(2,9)11-7-5-8/h3-4,6-7H2,1-2H3
InChIKeyHEAZSORYYQHABX-UHFFFAOYSA-N
XLogP2.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
2-diethylphosphoryloxyacetonitrile
CID 175001568
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
2-(2-butoxyethoxy)acetonitrile
CID 29001467
O-[methyl(octoxy)phosphoryl]hydroxylamine
CID 87877912
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600
dibutyl hydrogen phosphate
CID 158586372
1-[tert-butyl(methyl)phosphoryl]oxybutane
CID 89041281

Frequently Asked Questions

What is the IUPAC name of 2-[butoxy(methyl)phosphoryl]oxyacetonitrile?
The IUPAC name of 2-[butoxy(methyl)phosphoryl]oxyacetonitrile (CID 71443697) is 2-[butoxy(methyl)phosphoryl]oxyacetonitrile.
What is the SMILES notation for 2-[butoxy(methyl)phosphoryl]oxyacetonitrile?
The canonical SMILES for 2-[butoxy(methyl)phosphoryl]oxyacetonitrile is CCCCOP(C)(=O)OCC#N.
What is the InChIKey of 2-[butoxy(methyl)phosphoryl]oxyacetonitrile?
The InChIKey is HEAZSORYYQHABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO3P/c1-3-4-6-10-12(2,9)11-7-5-8/h3-4,6-7H2,1-2H3.
What are the key properties of 2-[butoxy(methyl)phosphoryl]oxyacetonitrile?
2-[butoxy(methyl)phosphoryl]oxyacetonitrile has a molecular weight of 191.17 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butoxy(methyl)phosphoryl]oxyacetonitrile is sourced from PubChem (CID 71443697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).