6-chlorohexanenitrile;2-chloropropanenitrile

C9H14Cl2N2 — CID 88626096

IUPAC6-chlorohexanenitrile;2-chloropropanenitrile
SMILESCC(Cl)C#N.N#CCCCCCCl
InChIInChI=1S/C6H10ClN.C3H4ClN/c7-5-3-1-2-4-6-8;1-3(4)2-5/h1-5H2;3H,1H3
InChIKeyDAALHUWKDURGTH-UHFFFAOYSA-N
MW221.13 g/mol
LogP3.45
Rot. Bonds4

About 6-chlorohexanenitrile;2-chloropropanenitrile

6-chlorohexanenitrile;2-chloropropanenitrile (PubChem CID 88626096) has the molecular formula C9H14Cl2N2 and a molecular weight of 221.13 g/mol. Its IUPAC name is 6-chlorohexanenitrile;2-chloropropanenitrile.

Molecular Properties

Compound Name6-chlorohexanenitrile;2-chloropropanenitrile
PubChem CID88626096
Molecular FormulaC9H14Cl2N2
Molecular Weight221.13 g/mol
Exact Mass220.05
IUPAC Name6-chlorohexanenitrile;2-chloropropanenitrile
SMILESCC(Cl)C#N.N#CCCCCCCl
InChIInChI=1S/C6H10ClN.C3H4ClN/c7-5-3-1-2-4-6-8;1-3(4)2-5/h1-5H2;3H,1H3
InChIKeyDAALHUWKDURGTH-UHFFFAOYSA-N
XLogP3.45
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

henicosanedinitrile
CID 87345062
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
CID 62229326
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
6-methylheptanenitrile
CID 22036153
5-[chloro(dimethyl)silyl]pentanenitrile
CID 87524808
4-chlorobutanenitrile;diethoxysilane
CID 160880122
6-[di(propan-2-yl)amino]hexanenitrile
CID 151784240
21,27-dimethylnonacosanenitrile
CID 527379
21-methylhentriacontanenitrile
CID 527382
12-silyldodecanenitrile
CID 150980762
5-chloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pentanamide
CID 60948839

Frequently Asked Questions

What is the IUPAC name of 6-chlorohexanenitrile;2-chloropropanenitrile?
The IUPAC name of 6-chlorohexanenitrile;2-chloropropanenitrile (CID 88626096) is 6-chlorohexanenitrile;2-chloropropanenitrile.
What is the SMILES notation for 6-chlorohexanenitrile;2-chloropropanenitrile?
The canonical SMILES for 6-chlorohexanenitrile;2-chloropropanenitrile is CC(Cl)C#N.N#CCCCCCCl.
What is the InChIKey of 6-chlorohexanenitrile;2-chloropropanenitrile?
The InChIKey is DAALHUWKDURGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClN.C3H4ClN/c7-5-3-1-2-4-6-8;1-3(4)2-5/h1-5H2;3H,1H3.
What are the key properties of 6-chlorohexanenitrile;2-chloropropanenitrile?
6-chlorohexanenitrile;2-chloropropanenitrile has a molecular weight of 221.13 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorohexanenitrile;2-chloropropanenitrile is sourced from PubChem (CID 88626096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).