2-ethylheptanenitrile

C9H17N — CID 21394080

IUPAC2-ethylheptanenitrile
SMILESCCCCCC(C#N)CC
InChIInChI=1S/C9H17N/c1-3-5-6-7-9(4-2)8-10/h9H,3-7H2,1-2H3
InChIKeySMHORIXQSMDYEY-UHFFFAOYSA-N
MW139.24 g/mol
LogP3.12
Rot. Bonds5

About 2-ethylheptanenitrile

2-ethylheptanenitrile (PubChem CID 21394080) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 2-ethylheptanenitrile.

Molecular Properties

Compound Name2-ethylheptanenitrile
PubChem CID21394080
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name2-ethylheptanenitrile
SMILESCCCCCC(C#N)CC
InChIInChI=1S/C9H17N/c1-3-5-6-7-9(4-2)8-10/h9H,3-7H2,1-2H3
InChIKeySMHORIXQSMDYEY-UHFFFAOYSA-N
XLogP3.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 53.12
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-ethylheptanenitrile?
The IUPAC name of 2-ethylheptanenitrile (CID 21394080) is 2-ethylheptanenitrile.
What is the SMILES notation for 2-ethylheptanenitrile?
The canonical SMILES for 2-ethylheptanenitrile is CCCCCC(C#N)CC.
What is the InChIKey of 2-ethylheptanenitrile?
The InChIKey is SMHORIXQSMDYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-3-5-6-7-9(4-2)8-10/h9H,3-7H2,1-2H3.
What are the key properties of 2-ethylheptanenitrile?
2-ethylheptanenitrile has a molecular weight of 139.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylheptanenitrile is sourced from PubChem (CID 21394080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).