3-chloropentanenitrile

C5H8ClN — CID 23266229

IUPAC3-chloropentanenitrile
SMILESCCC(Cl)CC#N
InChIInChI=1S/C5H8ClN/c1-2-5(6)3-4-7/h5H,2-3H2,1H3
InChIKeyFZLSIKURPMQSBJ-UHFFFAOYSA-N
MW117.58 g/mol
LogP1.92
Rot. Bonds2

About 3-chloropentanenitrile

3-chloropentanenitrile (PubChem CID 23266229) has the molecular formula C5H8ClN and a molecular weight of 117.58 g/mol. Its IUPAC name is 3-chloropentanenitrile.

Molecular Properties

Compound Name3-chloropentanenitrile
PubChem CID23266229
Molecular FormulaC5H8ClN
Molecular Weight117.58 g/mol
Exact Mass117.03
IUPAC Name3-chloropentanenitrile
SMILESCCC(Cl)CC#N
InChIInChI=1S/C5H8ClN/c1-2-5(6)3-4-7/h5H,2-3H2,1H3
InChIKeyFZLSIKURPMQSBJ-UHFFFAOYSA-N
XLogP1.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.58
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloropentanenitrile?
The IUPAC name of 3-chloropentanenitrile (CID 23266229) is 3-chloropentanenitrile.
What is the SMILES notation for 3-chloropentanenitrile?
The canonical SMILES for 3-chloropentanenitrile is CCC(Cl)CC#N.
What is the InChIKey of 3-chloropentanenitrile?
The InChIKey is FZLSIKURPMQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN/c1-2-5(6)3-4-7/h5H,2-3H2,1H3.
What are the key properties of 3-chloropentanenitrile?
3-chloropentanenitrile has a molecular weight of 117.58 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropentanenitrile is sourced from PubChem (CID 23266229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).