2-cyano-6-propan-2-ylbenzoic acid

C11H11NO2 — CID 131220096

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

About 2-cyano-6-propan-2-ylbenzoic acid

2-cyano-6-propan-2-ylbenzoic acid (PubChem CID 131220096) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-cyano-6-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-cyano-6-propan-2-ylbenzoic acid
PubChem CID131220096
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-cyano-6-propan-2-ylbenzoic acid
SMILESCC(C)c1cccc(C#N)c1C(=O)O
InChIInChI=1S/C11H11NO2/c1-7(2)9-5-3-4-8(6-12)10(9)11(13)14/h3-5,7H,1-2H3,(H,13,14)
InChIKeyKXEZDAQFHKOKGC-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

2,6-di(propan-2-yl)benzoic acid;2,6-di(propan-2-yl)phenol
CID 161375553
2-cyano-6-formylbenzoic acid
CID 130839915
2-cyano-3-propan-2-ylbenzoic acid
CID 123659898
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
(2-cyano-6-propan-2-ylphenyl) methyl carbonate
CID 134168255
2-bromo-3-propan-2-ylbenzonitrile
CID 131568645
benzenecarbothioic S-acid;2-cyano-3-propan-2-ylbenzenecarbothioic S-acid;dihydrofluoride
CID 173002357
3-cyano-2-methoxycarbonylbenzoic acid
CID 91882336
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
(2-cyano-6-propan-2-ylphenyl) hypoiodite
CID 154930427
tritio 2-cyano-6-methylbenzoate
CID 88949376
[2,6-di(propan-2-yl)benzoyl] 2,6-di(propan-2-yl)benzenecarboperoxoate
CID 141216683

Frequently Asked Questions

What is the IUPAC name of 2-cyano-6-propan-2-ylbenzoic acid?
The IUPAC name of 2-cyano-6-propan-2-ylbenzoic acid (CID 131220096) is 2-cyano-6-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-cyano-6-propan-2-ylbenzoic acid?
The canonical SMILES for 2-cyano-6-propan-2-ylbenzoic acid is CC(C)c1cccc(C#N)c1C(=O)O.
What is the InChIKey of 2-cyano-6-propan-2-ylbenzoic acid?
The InChIKey is KXEZDAQFHKOKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-7(2)9-5-3-4-8(6-12)10(9)11(13)14/h3-5,7H,1-2H3,(H,13,14).
What are the key properties of 2-cyano-6-propan-2-ylbenzoic acid?
2-cyano-6-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-6-propan-2-ylbenzoic acid is sourced from PubChem (CID 131220096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).