2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid

C13H17BrN2O3 — CID 113281206

IUPAC2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-4-8(2)16(3)13(19)15-9-5-6-11(14)10(7-9)12(17)18/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyHYMQDVXOJZGCGP-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.41
Rot. Bonds4

About 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid

2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid (PubChem CID 113281206) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
PubChem CID113281206
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
SMILESCCC(C)N(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H17BrN2O3/c1-4-8(2)16(3)13(19)15-9-5-6-11(14)10(7-9)12(17)18/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyHYMQDVXOJZGCGP-UHFFFAOYSA-N
XLogP3.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296696
2-bromo-5-[[ethyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 115296697
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-chloro-5-[[methyl(pentan-2-yl)carbamoyl]amino]benzoic acid
CID 61201406
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
2-bromo-5-[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]benzoic acid
CID 115296972
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
2-chloro-5-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]benzoic acid
CID 115986761
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
1-[4-[[butan-2-yl(methyl)carbamoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 115914142

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid (CID 113281206) is 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid is CCC(C)N(C)C(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid?
The InChIKey is HYMQDVXOJZGCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-8(2)16(3)13(19)15-9-5-6-11(14)10(7-9)12(17)18/h5-8H,4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid?
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 113281206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).