2-acetyl-5-chloro-2-methylpentanenitrile

C8H12ClNO — CID 83262143

IUPAC2-acetyl-5-chloro-2-methylpentanenitrile
SMILESCC(=O)C(C)(C#N)CCCCl
InChIInChI=1S/C8H12ClNO/c1-7(11)8(2,6-10)4-3-5-9/h3-5H2,1-2H3
InChIKeyJROYFLGHCVCEEC-UHFFFAOYSA-N
MW173.64 g/mol
LogP2.12
Rot. Bonds4

About 2-acetyl-5-chloro-2-methylpentanenitrile

2-acetyl-5-chloro-2-methylpentanenitrile (PubChem CID 83262143) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 2-acetyl-5-chloro-2-methylpentanenitrile.

Molecular Properties

Compound Name2-acetyl-5-chloro-2-methylpentanenitrile
PubChem CID83262143
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name2-acetyl-5-chloro-2-methylpentanenitrile
SMILESCC(=O)C(C)(C#N)CCCCl
InChIInChI=1S/C8H12ClNO/c1-7(11)8(2,6-10)4-3-5-9/h3-5H2,1-2H3
InChIKeyJROYFLGHCVCEEC-UHFFFAOYSA-N
XLogP2.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
CID 83262352
2-acetyl-2-methyldecanenitrile
CID 65395667
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
2-(cyclopropylmethyl)-2-methyl-3-oxobutanenitrile
CID 130514055
2-cyano-2-methyldecanoic acid
CID 22420429
2-(3-chloropropyl)-2-methylpropanedioyl dichloride
CID 131888524
2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
CID 130537416
amino 2-cyano-2-methylhexanoate
CID 175343745
4-bromo-1-chloro-4-methylpentane
CID 11344661
methyl 2-cyano-2-methyldecanoate
CID 18931635
2-methyl-3-oxo-2-(pyridin-2-ylmethyl)butanenitrile
CID 130514083
2-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-oxobutanenitrile
CID 65392763

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-chloro-2-methylpentanenitrile?
The IUPAC name of 2-acetyl-5-chloro-2-methylpentanenitrile (CID 83262143) is 2-acetyl-5-chloro-2-methylpentanenitrile.
What is the SMILES notation for 2-acetyl-5-chloro-2-methylpentanenitrile?
The canonical SMILES for 2-acetyl-5-chloro-2-methylpentanenitrile is CC(=O)C(C)(C#N)CCCCl.
What is the InChIKey of 2-acetyl-5-chloro-2-methylpentanenitrile?
The InChIKey is JROYFLGHCVCEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-7(11)8(2,6-10)4-3-5-9/h3-5H2,1-2H3.
What are the key properties of 2-acetyl-5-chloro-2-methylpentanenitrile?
2-acetyl-5-chloro-2-methylpentanenitrile has a molecular weight of 173.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-chloro-2-methylpentanenitrile is sourced from PubChem (CID 83262143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).