5-bromo-2-(butanoylamino)benzoic acid

C11H12BrNO3 — CID 12631812

IUPAC5-bromo-2-(butanoylamino)benzoic acid
SMILESCCCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyGXWCOUDKEAADOT-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.89
Rot. Bonds4

About 5-bromo-2-(butanoylamino)benzoic acid

5-bromo-2-(butanoylamino)benzoic acid (PubChem CID 12631812) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-bromo-2-(butanoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(butanoylamino)benzoic acid
PubChem CID12631812
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name5-bromo-2-(butanoylamino)benzoic acid
SMILESCCCC(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyGXWCOUDKEAADOT-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(butanoylamino)benzamide
CID 12989236
5-bromo-2-[[2-(ethylamino)acetyl]amino]benzoic acid
CID 55031490
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 82703720
N-(5-bromo-2-methylphenyl)butanamide
CID 43806329
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
N-(5-bromo-2-fluorophenyl)butanamide
CID 63938679
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
N-(4-bromo-2-oxamoylphenyl)octanamide
CID 102529539
2-(3-chloropropanoylamino)-5-ethylbenzoic acid
CID 110465745

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(butanoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(butanoylamino)benzoic acid (CID 12631812) is 5-bromo-2-(butanoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(butanoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(butanoylamino)benzoic acid is CCCC(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(butanoylamino)benzoic acid?
The InChIKey is GXWCOUDKEAADOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-bromo-2-(butanoylamino)benzoic acid?
5-bromo-2-(butanoylamino)benzoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(butanoylamino)benzoic acid is sourced from PubChem (CID 12631812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).