2-bromo-5-(butylcarbamoylamino)benzoic acid

C12H15BrN2O3 — CID 115295946

IUPAC2-bromo-5-(butylcarbamoylamino)benzoic acid
SMILESCCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H15BrN2O3/c1-2-3-6-14-12(18)15-8-4-5-10(13)9(7-8)11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZPFVFXMOZUGURK-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.07
Rot. Bonds5

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

2-bromo-5-(butylcarbamoylamino)benzoic acid (PubChem CID 115295946) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-bromo-5-(butylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(butylcarbamoylamino)benzoic acid
PubChem CID115295946
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-bromo-5-(butylcarbamoylamino)benzoic acid
SMILESCCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C12H15BrN2O3/c1-2-3-6-14-12(18)15-8-4-5-10(13)9(7-8)11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZPFVFXMOZUGURK-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(5-methylhexylcarbamoylamino)benzoic acid
CID 115326521
2-bromo-5-(pentanoylamino)benzoic acid
CID 115295715
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
2-fluoro-4-(pentylcarbamoylamino)benzoic acid
CID 107795733
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-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
1-butyl-3-(3-ethyl-4-methylphenyl)urea
CID 113356321
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(butylcarbamoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(butylcarbamoylamino)benzoic acid (CID 115295946) is 2-bromo-5-(butylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(butylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(butylcarbamoylamino)benzoic acid is CCCCNC(=O)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-(butylcarbamoylamino)benzoic acid?
The InChIKey is ZPFVFXMOZUGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-2-3-6-14-12(18)15-8-4-5-10(13)9(7-8)11(16)17/h4-5,7H,2-3,6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-bromo-5-(butylcarbamoylamino)benzoic acid?
2-bromo-5-(butylcarbamoylamino)benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(butylcarbamoylamino)benzoic acid is sourced from PubChem (CID 115295946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).