2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile

C12H12ClNO — CID 58298512

IUPAC2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile
SMILESCC(=O)c1ccc(C(C)(C)C#N)c(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-8(15)9-4-5-10(11(13)6-9)12(2,3)7-14/h4-6H,1-3H3
InChIKeyHSURXYDDUPRWRP-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.34
Rot. Bonds2

About 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile

2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile (PubChem CID 58298512) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile
PubChem CID58298512
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile
SMILESCC(=O)c1ccc(C(C)(C)C#N)c(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-8(15)9-4-5-10(11(13)6-9)12(2,3)7-14/h4-6H,1-3H3
InChIKeyHSURXYDDUPRWRP-UHFFFAOYSA-N
XLogP3.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile (CID 58298512) is 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile is CC(=O)c1ccc(C(C)(C)C#N)c(Cl)c1.
What is the InChIKey of 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile?
The InChIKey is HSURXYDDUPRWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(15)9-4-5-10(11(13)6-9)12(2,3)7-14/h4-6H,1-3H3.
What are the key properties of 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile?
2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile has a molecular weight of 221.69 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-chlorophenyl)-2-methylpropanenitrile is sourced from PubChem (CID 58298512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).