2-butan-2-yl-6-carbamoylbenzoic acid

C12H15NO3 — CID 174916256

IUPAC2-butan-2-yl-6-carbamoylbenzoic acid
SMILESCCC(C)c1cccc(C(N)=O)c1C(=O)O
InChIInChI=1S/C12H15NO3/c1-3-7(2)8-5-4-6-9(11(13)14)10(8)12(15)16/h4-7H,3H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyCFVNVOSQSWHRMN-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.00
Rot. Bonds4

About 2-butan-2-yl-6-carbamoylbenzoic acid

2-butan-2-yl-6-carbamoylbenzoic acid (PubChem CID 174916256) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-butan-2-yl-6-carbamoylbenzoic acid.

Molecular Properties

Compound Name2-butan-2-yl-6-carbamoylbenzoic acid
PubChem CID174916256
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-butan-2-yl-6-carbamoylbenzoic acid
SMILESCCC(C)c1cccc(C(N)=O)c1C(=O)O
InChIInChI=1S/C12H15NO3/c1-3-7(2)8-5-4-6-9(11(13)14)10(8)12(15)16/h4-7H,3H2,1-2H3,(H2,13,14)(H,15,16)
InChIKeyCFVNVOSQSWHRMN-UHFFFAOYSA-N
XLogP2.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-butan-2-yl-6-carbamoylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
[2,3-di(butan-2-yl)phenyl]-phenylmethanone
CID 67337548
(2-butan-2-ylphenyl)-phenylmethanone;hydrochloride
CID 23128537
3-pentan-2-yl-2-phenylbenzamide
CID 68993788
2-butan-2-yl-3-hydroxybenzoic acid
CID 67715219
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
3-(1,2-diaminoethyl)phthalic acid
CID 175050908
4-butan-2-ylpyridine-2,3-dicarboxamide
CID 67796914
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
3-(1-aminoethyl)-2-ethylbenzoic acid
CID 55295988
3-docosan-11-ylphthalic acid
CID 67127150
2-[(1S)-1-naphthalen-1-ylethyl]benzamide
CID 140522394

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-carbamoylbenzoic acid?
The IUPAC name of 2-butan-2-yl-6-carbamoylbenzoic acid (CID 174916256) is 2-butan-2-yl-6-carbamoylbenzoic acid.
What is the SMILES notation for 2-butan-2-yl-6-carbamoylbenzoic acid?
The canonical SMILES for 2-butan-2-yl-6-carbamoylbenzoic acid is CCC(C)c1cccc(C(N)=O)c1C(=O)O.
What is the InChIKey of 2-butan-2-yl-6-carbamoylbenzoic acid?
The InChIKey is CFVNVOSQSWHRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-7(2)8-5-4-6-9(11(13)14)10(8)12(15)16/h4-7H,3H2,1-2H3,(H2,13,14)(H,15,16).
What are the key properties of 2-butan-2-yl-6-carbamoylbenzoic acid?
2-butan-2-yl-6-carbamoylbenzoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-carbamoylbenzoic acid is sourced from PubChem (CID 174916256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).