3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid

C12H15BrN2O3 — CID 63113132

IUPAC3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(C)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-7-15(2)12(18)14-10-8(11(16)17)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyCLRWKYGDUUZBFU-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.02
Rot. Bonds4

About 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid

3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid (PubChem CID 63113132) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
PubChem CID63113132
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid
SMILESCCCN(C)C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-7-15(2)12(18)14-10-8(11(16)17)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyCLRWKYGDUUZBFU-UHFFFAOYSA-N
XLogP3.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-2-[[2-hydroxyethyl(propyl)carbamoyl]amino]benzoic acid
CID 63113612
3-bromo-2-[[butyl(ethyl)carbamoyl]amino]benzoic acid
CID 63113130
3-bromo-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]benzoic acid
CID 63113712
3-(2,6-dibromophenyl)-1-ethyl-1-methylurea
CID 103867576
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630
3-bromo-2-(hexanoylamino)benzoic acid
CID 63112965
3-bromo-2-[[cyclopropyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 63113592
3-bromo-2-(nonanoylamino)benzoic acid
CID 63405626
3-bromo-2-[[cyclobutyl(2-hydroxyethyl)carbamoyl]amino]benzoic acid
CID 102865496
3-bromo-2-[[cyclopropyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 63113616
3-[[methyl(propyl)carbamoyl]amino]naphthalene-2-carboxylic acid
CID 61195692
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid (CID 63113132) is 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid is CCCN(C)C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid?
The InChIKey is CLRWKYGDUUZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-7-15(2)12(18)14-10-8(11(16)17)5-4-6-9(10)13/h4-6H,3,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid?
3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[methyl(propyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63113132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).