4-chloro-2-ethylpentanenitrile

C7H12ClN — CID 118459280

IUPAC4-chloro-2-ethylpentanenitrile
SMILESCCC(C#N)CC(C)Cl
InChIInChI=1S/C7H12ClN/c1-3-7(5-9)4-6(2)8/h6-7H,3-4H2,1-2H3
InChIKeyVUMCCHKYMILWMJ-UHFFFAOYSA-N
MW145.63 g/mol
LogP2.55
Rot. Bonds3

About 4-chloro-2-ethylpentanenitrile

4-chloro-2-ethylpentanenitrile (PubChem CID 118459280) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is 4-chloro-2-ethylpentanenitrile.

Molecular Properties

Compound Name4-chloro-2-ethylpentanenitrile
PubChem CID118459280
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name4-chloro-2-ethylpentanenitrile
SMILESCCC(C#N)CC(C)Cl
InChIInChI=1S/C7H12ClN/c1-3-7(5-9)4-6(2)8/h6-7H,3-4H2,1-2H3
InChIKeyVUMCCHKYMILWMJ-UHFFFAOYSA-N
XLogP2.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[chloro(dimethyl)silyl]methyl]butanenitrile
CID 140812527
(4R)-2-ethyl-4-phenylpentanenitrile
CID 58510500
chloro-dicyano-ethylphosphanium
CID 87318845
2-chlorobutane;silane
CID 174414093
sodium 2-methylbutanenitrile
CID 23346888
ethyl (5R)-3-cyano-5-methyloctanoate;(2S,4R)-2-ethyl-4-methylheptanenitrile;(2R,4R)-2-ethyl-4-methylheptanenitrile
CID 160566138
2-ethyl-4-(methylideneamino)butanenitrile
CID 122461150
2-ethylhept-6-ynenitrile
CID 25268245
decane-2,3,7-tricarbonitrile
CID 175423203
3-methylpentane;hydrate
CID 144914279
2-ethylpentanenitrile;phosphoric acid;hydrate
CID 87127750
2-ethylhept-5-enenitrile
CID 123154860

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethylpentanenitrile?
The IUPAC name of 4-chloro-2-ethylpentanenitrile (CID 118459280) is 4-chloro-2-ethylpentanenitrile.
What is the SMILES notation for 4-chloro-2-ethylpentanenitrile?
The canonical SMILES for 4-chloro-2-ethylpentanenitrile is CCC(C#N)CC(C)Cl.
What is the InChIKey of 4-chloro-2-ethylpentanenitrile?
The InChIKey is VUMCCHKYMILWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN/c1-3-7(5-9)4-6(2)8/h6-7H,3-4H2,1-2H3.
What are the key properties of 4-chloro-2-ethylpentanenitrile?
4-chloro-2-ethylpentanenitrile has a molecular weight of 145.63 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethylpentanenitrile is sourced from PubChem (CID 118459280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).