3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid

C13H14ClNO2 — CID 117059933

IUPAC3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
SMILESCC(C)C(C#N)(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO2/c1-9(2)13(8-15,7-12(16)17)10-4-3-5-11(14)6-10/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyGYZHARUKIAYPHD-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.23
Rot. Bonds4

About 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid

3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid (PubChem CID 117059933) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
PubChem CID117059933
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid
SMILESCC(C)C(C#N)(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H14ClNO2/c1-9(2)13(8-15,7-12(16)17)10-4-3-5-11(14)6-10/h3-6,9H,7H2,1-2H3,(H,16,17)
InChIKeyGYZHARUKIAYPHD-UHFFFAOYSA-N
XLogP3.23
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(3-chlorophenyl)butanoic acid
CID 64664943
3-amino-3-(3-chlorophenyl)pentanoic acid
CID 64665989
2-(3-chlorophenyl)-2-cyano-2-fluoroacetic acid
CID 146447979
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
2-(3-chlorophenyl)-2-methylpropane-1-sulfonic acid
CID 115046431
1-chloro-3-(2,3-dimethylbutan-2-yl)benzene
CID 118359606
2-(3-chlorophenyl)-2-methylpropanoic acid
CID 15582644
[(3-chlorophenyl)-dicyanomethyl] 3-chlorobenzoate
CID 88740341
2-(3-chlorophenyl)-2-methyl-3-phenylpropanenitrile
CID 117048203
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
2-(butan-2-ylamino)-2-(3-chlorophenyl)propanoic acid
CID 61024539
3-(3-chlorophenyl)-3-fluoropentanamide
CID 68878178

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid (CID 117059933) is 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid is CC(C)C(C#N)(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid?
The InChIKey is GYZHARUKIAYPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9(2)13(8-15,7-12(16)17)10-4-3-5-11(14)6-10/h3-6,9H,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid?
3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid has a molecular weight of 251.71 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-cyano-4-methylpentanoic acid is sourced from PubChem (CID 117059933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).