3-tert-butyl-5-cyanobenzoic acid

C12H13NO2 — CID 24729629

IUPAC3-tert-butyl-5-cyanobenzoic acid
SMILESCC(C)(C)c1cc(C#N)cc(C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXPKGPEUHQNUSRA-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.55
Rot. Bonds1

About 3-tert-butyl-5-cyanobenzoic acid

3-tert-butyl-5-cyanobenzoic acid (PubChem CID 24729629) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-tert-butyl-5-cyanobenzoic acid.

Molecular Properties

Compound Name3-tert-butyl-5-cyanobenzoic acid
PubChem CID24729629
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-tert-butyl-5-cyanobenzoic acid
SMILESCC(C)(C)c1cc(C#N)cc(C(=O)O)c1
InChIInChI=1S/C12H13NO2/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6H,1-3H3,(H,14,15)
InChIKeyXPKGPEUHQNUSRA-UHFFFAOYSA-N
XLogP2.55
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(3-carboxy-5-cyanophenyl)propan-2-yl]-5-cyanobenzoic acid
CID 139969748
5-tert-butylbenzene-1,3-dicarboxylic acid
CID 159495338
3,5-ditert-butylbenzonitrile
CID 3682565
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
3-(2-cyanopropan-2-yl)-5-(3-hydroxyprop-1-ynyl)benzoic acid
CID 86238090
tert-butyl N-(3-tert-butyl-5-cyanophenyl)carbamate
CID 58902321
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-(2-cyanopropan-2-yl)-5-methylbenzoic acid
CID 19349401
5-cyanopyridine-3-carboxylic acid
CID 22174782
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
3-cyanobenzoic acid;silver
CID 88821173
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-cyanobenzoic acid?
The IUPAC name of 3-tert-butyl-5-cyanobenzoic acid (CID 24729629) is 3-tert-butyl-5-cyanobenzoic acid.
What is the SMILES notation for 3-tert-butyl-5-cyanobenzoic acid?
The canonical SMILES for 3-tert-butyl-5-cyanobenzoic acid is CC(C)(C)c1cc(C#N)cc(C(=O)O)c1.
What is the InChIKey of 3-tert-butyl-5-cyanobenzoic acid?
The InChIKey is XPKGPEUHQNUSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2,3)10-5-8(7-13)4-9(6-10)11(14)15/h4-6H,1-3H3,(H,14,15).
What are the key properties of 3-tert-butyl-5-cyanobenzoic acid?
3-tert-butyl-5-cyanobenzoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-cyanobenzoic acid is sourced from PubChem (CID 24729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).