3-phosphanyloxyhexanenitrile

C6H12NOP — CID 18736618

IUPAC3-phosphanyloxyhexanenitrile
SMILESCCCC(CC#N)OP
InChIInChI=1S/C6H12NOP/c1-2-3-6(8-9)4-5-7/h6H,2-4,9H2,1H3
InChIKeyKLLFFNGNUFWGSV-UHFFFAOYSA-N
MW145.14 g/mol
LogP1.88
Rot. Bonds4

About 3-phosphanyloxyhexanenitrile

3-phosphanyloxyhexanenitrile (PubChem CID 18736618) has the molecular formula C6H12NOP and a molecular weight of 145.14 g/mol. Its IUPAC name is 3-phosphanyloxyhexanenitrile.

Molecular Properties

Compound Name3-phosphanyloxyhexanenitrile
PubChem CID18736618
Molecular FormulaC6H12NOP
Molecular Weight145.14 g/mol
Exact Mass145.07
IUPAC Name3-phosphanyloxyhexanenitrile
SMILESCCCC(CC#N)OP
InChIInChI=1S/C6H12NOP/c1-2-3-6(8-9)4-5-7/h6H,2-4,9H2,1H3
InChIKeyKLLFFNGNUFWGSV-UHFFFAOYSA-N
XLogP1.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phosphanyloxyhexanenitrile?
The IUPAC name of 3-phosphanyloxyhexanenitrile (CID 18736618) is 3-phosphanyloxyhexanenitrile.
What is the SMILES notation for 3-phosphanyloxyhexanenitrile?
The canonical SMILES for 3-phosphanyloxyhexanenitrile is CCCC(CC#N)OP.
What is the InChIKey of 3-phosphanyloxyhexanenitrile?
The InChIKey is KLLFFNGNUFWGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NOP/c1-2-3-6(8-9)4-5-7/h6H,2-4,9H2,1H3.
What are the key properties of 3-phosphanyloxyhexanenitrile?
3-phosphanyloxyhexanenitrile has a molecular weight of 145.14 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phosphanyloxyhexanenitrile is sourced from PubChem (CID 18736618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).