4-(2-cyano-2-methylpropyl)benzoic acid

C12H13NO2 — CID 82111028

IUPAC4-(2-cyano-2-methylpropyl)benzoic acid
SMILESCC(C)(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c1-12(2,8-13)7-9-3-5-10(6-4-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNTVRWWBSDCYGFO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.48
Rot. Bonds3

About 4-(2-cyano-2-methylpropyl)benzoic acid

4-(2-cyano-2-methylpropyl)benzoic acid (PubChem CID 82111028) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(2-cyano-2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-(2-cyano-2-methylpropyl)benzoic acid
PubChem CID82111028
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-(2-cyano-2-methylpropyl)benzoic acid
SMILESCC(C)(C#N)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO2/c1-12(2,8-13)7-9-3-5-10(6-4-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyNTVRWWBSDCYGFO-UHFFFAOYSA-N
XLogP2.48
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-2-methylpropyl)benzoic acid?
The IUPAC name of 4-(2-cyano-2-methylpropyl)benzoic acid (CID 82111028) is 4-(2-cyano-2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-(2-cyano-2-methylpropyl)benzoic acid?
The canonical SMILES for 4-(2-cyano-2-methylpropyl)benzoic acid is CC(C)(C#N)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-cyano-2-methylpropyl)benzoic acid?
The InChIKey is NTVRWWBSDCYGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,8-13)7-9-3-5-10(6-4-9)11(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-cyano-2-methylpropyl)benzoic acid?
4-(2-cyano-2-methylpropyl)benzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-2-methylpropyl)benzoic acid is sourced from PubChem (CID 82111028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).