2-bromo-5-(propylcarbamoylamino)benzoic acid

C11H13BrN2O3 — CID 115295944

IUPAC2-bromo-5-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c1-2-5-13-11(17)14-7-3-4-9(12)8(6-7)10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyJBMLUKBQZXLDHD-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.68
Rot. Bonds4

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

2-bromo-5-(propylcarbamoylamino)benzoic acid (PubChem CID 115295944) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-bromo-5-(propylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(propylcarbamoylamino)benzoic acid
PubChem CID115295944
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-bromo-5-(propylcarbamoylamino)benzoic acid
SMILESCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C11H13BrN2O3/c1-2-5-13-11(17)14-7-3-4-9(12)8(6-7)10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyJBMLUKBQZXLDHD-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-(butylcarbamoylamino)benzoic acid
CID 115295946
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
1-(4-amino-3-bromophenyl)-3-propylurea
CID 82861515
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-bromo-5-(2-methoxypropylcarbamoylamino)benzoic acid
CID 102699767
2-bromo-5-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414553
2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 115296801
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-methyl-5-[[2-oxo-2-(propylamino)ethyl]carbamoylamino]benzoic acid
CID 63653190
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-bromo-5-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 115296706
2-bromo-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 115296876

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(propylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(propylcarbamoylamino)benzoic acid (CID 115295944) is 2-bromo-5-(propylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(propylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(propylcarbamoylamino)benzoic acid is CCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(propylcarbamoylamino)benzoic acid?
The InChIKey is JBMLUKBQZXLDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-2-5-13-11(17)14-7-3-4-9(12)8(6-7)10(15)16/h3-4,6H,2,5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-bromo-5-(propylcarbamoylamino)benzoic acid?
2-bromo-5-(propylcarbamoylamino)benzoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(propylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115295944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).