2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid

C12H12ClNO2 — CID 117049620

IUPAC2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
SMILESCC(CCC#N)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-12(11(15)16,7-2-8-14)9-3-5-10(13)6-4-9/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyXXSQHWYGWQZIGT-UHFFFAOYSA-N
MW237.69 g/mol
LogP2.99
Rot. Bonds4

About 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid

2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid (PubChem CID 117049620) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
PubChem CID117049620
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid
SMILESCC(CCC#N)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClNO2/c1-12(11(15)16,7-2-8-14)9-3-5-10(13)6-4-9/h3-6H,2,7H2,1H3,(H,15,16)
InChIKeyXXSQHWYGWQZIGT-UHFFFAOYSA-N
XLogP2.99
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
4-[4-(4-chlorophenyl)phenyl]-4-hydroxypentanenitrile
CID 21396505
4-cyano-2-(3,5-difluorophenyl)-2-methylbutanoic acid
CID 117049578
4-methyl-5-oxo-4-phenylhexanenitrile
CID 12751068
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
4-cyano-2-methyl-2-(2-methylphenyl)butanoic acid
CID 117049603
methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
CID 162514890
4-amino-2-(4-hydroxyphenyl)-2-methylbutanoic acid
CID 117049848
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
2-[4-(4-chlorophenyl)phenyl]-2-methylpropanoic acid
CID 82039106
2-[2-(4-chlorophenyl)propan-2-yl]propanedioic acid
CID 90150684
6-amino-4-(4-chlorophenyl)-2,4-dimethylhexan-3-one
CID 59670752

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid (CID 117049620) is 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid is CC(CCC#N)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid?
The InChIKey is XXSQHWYGWQZIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-12(11(15)16,7-2-8-14)9-3-5-10(13)6-4-9/h3-6H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid?
2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid has a molecular weight of 237.69 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-cyano-2-methylbutanoic acid is sourced from PubChem (CID 117049620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).