2-(propoxymethyl)pentanenitrile

C9H17NO — CID 139796145

IUPAC2-(propoxymethyl)pentanenitrile
SMILESCCCOCC(C#N)CCC
InChIInChI=1S/C9H17NO/c1-3-5-9(7-10)8-11-6-4-2/h9H,3-6,8H2,1-2H3
InChIKeyLENAJYPHFISKAN-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.35
Rot. Bonds6

About 2-(propoxymethyl)pentanenitrile

2-(propoxymethyl)pentanenitrile (PubChem CID 139796145) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-(propoxymethyl)pentanenitrile.

Molecular Properties

Compound Name2-(propoxymethyl)pentanenitrile
PubChem CID139796145
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-(propoxymethyl)pentanenitrile
SMILESCCCOCC(C#N)CCC
InChIInChI=1S/C9H17NO/c1-3-5-9(7-10)8-11-6-4-2/h9H,3-6,8H2,1-2H3
InChIKeyLENAJYPHFISKAN-UHFFFAOYSA-N
XLogP2.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-4-propoxybutanenitrile
CID 106457590
2-propylhexadecanenitrile
CID 54538320
2-cyanopentyl prop-2-enoate
CID 139708015
ethyl (3R)-3-cyanohexanoate
CID 129391759
2-(hydroxymethyl)-4-(2-methylpropoxy)butanenitrile
CID 106457587
2-(methylamino)-4-(2-methylpentoxy)butanenitrile
CID 103284829
3-methyl-1-propoxyhexan-2-amine
CID 105008414
2-ethylpentanenitrile;phosphoric acid;hydrate
CID 87127750
2-cyanopentyl benzoate
CID 123568699
CID 59269514
CID 59269514
2-(methoxymethyl)-4-methyloctanenitrile
CID 170183796
2-(trimethylsilyloxymethyl)octanenitrile
CID 15064377

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)pentanenitrile?
The IUPAC name of 2-(propoxymethyl)pentanenitrile (CID 139796145) is 2-(propoxymethyl)pentanenitrile.
What is the SMILES notation for 2-(propoxymethyl)pentanenitrile?
The canonical SMILES for 2-(propoxymethyl)pentanenitrile is CCCOCC(C#N)CCC.
What is the InChIKey of 2-(propoxymethyl)pentanenitrile?
The InChIKey is LENAJYPHFISKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-5-9(7-10)8-11-6-4-2/h9H,3-6,8H2,1-2H3.
What are the key properties of 2-(propoxymethyl)pentanenitrile?
2-(propoxymethyl)pentanenitrile has a molecular weight of 155.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)pentanenitrile is sourced from PubChem (CID 139796145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).