2-propylheptanenitrile

C10H19N — CID 22376131

IUPAC2-propylheptanenitrile
SMILESCCCCCC(C#N)CCC
InChIInChI=1S/C10H19N/c1-3-5-6-8-10(9-11)7-4-2/h10H,3-8H2,1-2H3
InChIKeyNJABNUVNVZSEGN-UHFFFAOYSA-N
MW153.27 g/mol
LogP3.51
Rot. Bonds6

About 2-propylheptanenitrile

2-propylheptanenitrile (PubChem CID 22376131) has the molecular formula C10H19N and a molecular weight of 153.27 g/mol. Its IUPAC name is 2-propylheptanenitrile.

Molecular Properties

Compound Name2-propylheptanenitrile
PubChem CID22376131
Molecular FormulaC10H19N
Molecular Weight153.27 g/mol
Exact Mass153.15
IUPAC Name2-propylheptanenitrile
SMILESCCCCCC(C#N)CCC
InChIInChI=1S/C10H19N/c1-3-5-6-8-10(9-11)7-4-2/h10H,3-8H2,1-2H3
InChIKeyNJABNUVNVZSEGN-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propylheptanenitrile?
The IUPAC name of 2-propylheptanenitrile (CID 22376131) is 2-propylheptanenitrile.
What is the SMILES notation for 2-propylheptanenitrile?
The canonical SMILES for 2-propylheptanenitrile is CCCCCC(C#N)CCC.
What is the InChIKey of 2-propylheptanenitrile?
The InChIKey is NJABNUVNVZSEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N/c1-3-5-6-8-10(9-11)7-4-2/h10H,3-8H2,1-2H3.
What are the key properties of 2-propylheptanenitrile?
2-propylheptanenitrile has a molecular weight of 153.27 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylheptanenitrile is sourced from PubChem (CID 22376131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).