2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid

C13H16BrNO3 — CID 114185326

IUPAC2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid
SMILESC=CCCOCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-2-3-8-18-9-7-15-11-6-4-5-10(14)12(11)13(16)17/h2,4-6,15H,1,3,7-9H2,(H,16,17)
InChIKeyVBJOSKQBZXFUPG-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.15
Rot. Bonds8

About 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid

2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid (PubChem CID 114185326) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid
PubChem CID114185326
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid
SMILESC=CCCOCCNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-2-3-8-18-9-7-15-11-6-4-5-10(14)12(11)13(16)17/h2,4-6,15H,1,3,7-9H2,(H,16,17)
InChIKeyVBJOSKQBZXFUPG-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[3-(2-methoxyethoxy)propylamino]benzoic acid
CID 114098773
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
4-(2-but-3-enoxyethylamino)-2,3-difluorobenzoic acid
CID 106405084
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
1-N-(2-but-3-enoxyethyl)-3-chlorobenzene-1,2-diamine
CID 106394473
2-fluoro-6-[2-(2-hydroxyethoxy)ethylamino]benzoic acid
CID 79523169
N-(2-but-3-enoxyethyl)-2,6-dihydroxybenzamide
CID 103890690
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
3-(2-but-3-enoxyethylcarbamoylamino)-2-hydroxybenzoic acid
CID 106405133

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid (CID 114185326) is 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid is C=CCCOCCNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid?
The InChIKey is VBJOSKQBZXFUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-2-3-8-18-9-7-15-11-6-4-5-10(14)12(11)13(16)17/h2,4-6,15H,1,3,7-9H2,(H,16,17).
What are the key properties of 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid?
2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid is sourced from PubChem (CID 114185326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).