4-bromo-3-(butanoylamino)benzoic acid

C11H12BrNO3 — CID 91688246

IUPAC4-bromo-3-(butanoylamino)benzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H12BrNO3/c1-2-3-10(14)13-9-6-7(11(15)16)4-5-8(9)12/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyNLQQYBPMUHUNND-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.89
Rot. Bonds4

About 4-bromo-3-(butanoylamino)benzoic acid

4-bromo-3-(butanoylamino)benzoic acid (PubChem CID 91688246) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 4-bromo-3-(butanoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(butanoylamino)benzoic acid
PubChem CID91688246
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name4-bromo-3-(butanoylamino)benzoic acid
SMILESCCCC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H12BrNO3/c1-2-3-10(14)13-9-6-7(11(15)16)4-5-8(9)12/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
InChIKeyNLQQYBPMUHUNND-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

4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 114003942
4-bromo-3-[3-(furan-2-yl)propanoylamino]benzoic acid
CID 107812592
N-(2-bromophenyl)butanamide
CID 732405
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(3,5,5-trimethylhexanoylamino)benzoic acid
CID 107812441
4-bromo-3-[3-(1,2,4-triazol-1-yl)propanoylamino]benzoic acid
CID 107812375

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(butanoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(butanoylamino)benzoic acid (CID 91688246) is 4-bromo-3-(butanoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(butanoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(butanoylamino)benzoic acid is CCCC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(butanoylamino)benzoic acid?
The InChIKey is NLQQYBPMUHUNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-2-3-10(14)13-9-6-7(11(15)16)4-5-8(9)12/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-bromo-3-(butanoylamino)benzoic acid?
4-bromo-3-(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 4-bromo-3-(butanoylamino)benzoic acid is sourced from PubChem (CID 91688246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).