2-(tert-butylcarbamoyl)benzoic acid

C12H15NO3 — CID 730584

IUPAC2-(tert-butylcarbamoyl)benzoic acid
SMILESCC(C)(C)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyXCLHANSFIVZGFC-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.91
Rot. Bonds2

About 2-(tert-butylcarbamoyl)benzoic acid

2-(tert-butylcarbamoyl)benzoic acid (PubChem CID 730584) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(tert-butylcarbamoyl)benzoic acid
PubChem CID730584
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(tert-butylcarbamoyl)benzoic acid
SMILESCC(C)(C)NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16)
InChIKeyXCLHANSFIVZGFC-UHFFFAOYSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Phthalanilic acid
CID 78458
Phthalamic acid
CID 6957
3'-Methylphthalanilic acid
CID 6821
4-(Acetamidomethyl)benzoic acid
CID 506064
2-[(Hydroxymethyl)carbamoyl]benzoic acid
CID 23820659
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
Phthalamic acid, N-(p-fluorophenyl)-
CID 97259
N-isopropylterephthalamic acid
CID 69903
3-(Acetylamino)-2-methylbenzoic acid
CID 25239377
2'-Fluorophthalanilic acid
CID 295150
benzoic acid, 2-((octadecylamino)carbonyl)-, monosodium salt
CID 23662562
2-{[(Methylsulfinyl)methyl]carbamoyl}benzoic acid
CID 138394773

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyl)benzoic acid?
The IUPAC name of 2-(tert-butylcarbamoyl)benzoic acid (CID 730584) is 2-(tert-butylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(tert-butylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(tert-butylcarbamoyl)benzoic acid is CC(C)(C)NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(tert-butylcarbamoyl)benzoic acid?
The InChIKey is XCLHANSFIVZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h4-7H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-(tert-butylcarbamoyl)benzoic acid?
2-(tert-butylcarbamoyl)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyl)benzoic acid is sourced from PubChem (CID 730584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).