2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid

C12H12N2O3 — CID 590819

IUPAC2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
SMILESCC(C)(C#N)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-12(2,7-13)14-10(15)8-5-3-4-6-9(8)11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyIWZFWDURXOSCED-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.42
Rot. Bonds3

About 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid

2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid (PubChem CID 590819) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
PubChem CID590819
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid
SMILESCC(C)(C#N)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H12N2O3/c1-12(2,7-13)14-10(15)8-5-3-4-6-9(8)11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17)
InChIKeyIWZFWDURXOSCED-UHFFFAOYSA-N
XLogP1.42
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanopropan-2-yl)-2-ethoxybenzamide
CID 54904382
2-bromo-N-(2-cyanopropan-2-yl)pyridine-3-carboxamide
CID 103755271
2-chloro-N-(2-cyanopropan-2-yl)-3-fluorobenzamide
CID 79035909
N-(2-cyanopropan-2-yl)-2-methylquinoline-4-carboxamide
CID 54904478
N-(2-cyanopropan-2-yl)-2-methoxypyridine-3-carboxamide
CID 60966818
N-(2-cyanopropan-2-yl)quinoline-4-carboxamide
CID 113224905
CID 66717184
CID 66717184
2-(2,4,4-trimethylhexan-2-ylcarbamoyl)benzoic acid
CID 171508539
2-[(1-hydroxy-3-methylpentan-3-yl)carbamoyl]benzoic acid
CID 106167893
6-bromo-N-(2-cyanopropan-2-yl)pyridine-2-carboxamide
CID 103890083
[2-(tert-butylcarbamoyl)phenyl] thiocyanate
CID 88721437
CID 174469049
CID 174469049

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid (CID 590819) is 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid is CC(C)(C#N)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid?
The InChIKey is IWZFWDURXOSCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-12(2,7-13)14-10(15)8-5-3-4-6-9(8)11(16)17/h3-6H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid?
2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 590819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).