2-bromo-5-(2-methylpropanoylamino)benzoic acid

C11H12BrNO3 — CID 115295746

IUPAC2-bromo-5-(2-methylpropanoylamino)benzoic acid
SMILESCC(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H12BrNO3/c1-6(2)10(14)13-7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHZNRFCMDMUHAID-UHFFFAOYSA-N
MW286.13 g/mol
LogP2.74
Rot. Bonds3

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

2-bromo-5-(2-methylpropanoylamino)benzoic acid (PubChem CID 115295746) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is 2-bromo-5-(2-methylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2-methylpropanoylamino)benzoic acid
PubChem CID115295746
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name2-bromo-5-(2-methylpropanoylamino)benzoic acid
SMILESCC(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H12BrNO3/c1-6(2)10(14)13-7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
InChIKeyHZNRFCMDMUHAID-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-[[4-(2-methylpropanoylamino)phenyl]sulfamoyl]benzoic acid
CID 26965650
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
5-[[2-(aminomethyl)-4-methylpentanoyl]amino]-2-bromobenzoic acid
CID 115296437
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
5-[[(2R)-2-amino-2-phenylacetyl]amino]-2-bromobenzoic acid
CID 115296327
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-[(2-ethylbenzoyl)amino]benzoic acid
CID 115295759
2-bromo-5-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 115296362
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]benzoic acid
CID 115296804
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2-methylpropanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2-methylpropanoylamino)benzoic acid (CID 115295746) is 2-bromo-5-(2-methylpropanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2-methylpropanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2-methylpropanoylamino)benzoic acid is CC(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(2-methylpropanoylamino)benzoic acid?
The InChIKey is HZNRFCMDMUHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-6(2)10(14)13-7-3-4-9(12)8(5-7)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-bromo-5-(2-methylpropanoylamino)benzoic acid?
2-bromo-5-(2-methylpropanoylamino)benzoic acid has a molecular weight of 286.13 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2-methylpropanoylamino)benzoic acid is sourced from PubChem (CID 115295746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).