2-cyano-3-propan-2-ylbenzoic acid

C11H11NO2 — CID 123659898

IUPAC2-cyano-3-propan-2-ylbenzoic acid
SMILESCC(C)c1cccc(C(=O)O)c1C#N
InChIInChI=1S/C11H11NO2/c1-7(2)8-4-3-5-9(11(13)14)10(8)6-12/h3-5,7H,1-2H3,(H,13,14)
InChIKeyRWLWLYWHRHQDIA-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.38
Rot. Bonds2

About 2-cyano-3-propan-2-ylbenzoic acid

2-cyano-3-propan-2-ylbenzoic acid (PubChem CID 123659898) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-cyano-3-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-cyano-3-propan-2-ylbenzoic acid
PubChem CID123659898
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-cyano-3-propan-2-ylbenzoic acid
SMILESCC(C)c1cccc(C(=O)O)c1C#N
InChIInChI=1S/C11H11NO2/c1-7(2)8-4-3-5-9(11(13)14)10(8)6-12/h3-5,7H,1-2H3,(H,13,14)
InChIKeyRWLWLYWHRHQDIA-UHFFFAOYSA-N
XLogP2.38
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
CID 173002357
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
2-methoxy-6-propan-2-ylbenzonitrile
CID 59589303
2-fluoro-6-propan-2-ylbenzonitrile
CID 59589078
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
2-cyano-3-nitrososulfanylbenzoic acid
CID 89252941
calcium;hydride;3-propan-2-yl-2-propan-2-yloxybenzoic acid
CID 173417666
2-cyano-3-[1-(2-phenylmethoxyphenyl)propyl]benzoic acid
CID 67658902
1,2-bis(2-propan-2-ylphenyl)ethane-1,2-dione
CID 67945637
3-(2-cyano-1,2-dihydroxyethyl)-2-methylbenzoic acid
CID 171870540
2-tert-butylperoxy-3-propan-2-ylbenzoic acid
CID 154159371
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-propan-2-ylbenzoic acid?
The IUPAC name of 2-cyano-3-propan-2-ylbenzoic acid (CID 123659898) is 2-cyano-3-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-cyano-3-propan-2-ylbenzoic acid?
The canonical SMILES for 2-cyano-3-propan-2-ylbenzoic acid is CC(C)c1cccc(C(=O)O)c1C#N.
What is the InChIKey of 2-cyano-3-propan-2-ylbenzoic acid?
The InChIKey is RWLWLYWHRHQDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7(2)8-4-3-5-9(11(13)14)10(8)6-12/h3-5,7H,1-2H3,(H,13,14).
What are the key properties of 2-cyano-3-propan-2-ylbenzoic acid?
2-cyano-3-propan-2-ylbenzoic acid has a molecular weight of 189.21 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-propan-2-ylbenzoic acid is sourced from PubChem (CID 123659898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).