5-bromo-2-(but-3-ynylamino)benzoic acid

C11H10BrNO2 — CID 114895820

IUPAC5-bromo-2-(but-3-ynylamino)benzoic acid
SMILESC#CCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H10BrNO2/c1-2-3-6-13-10-5-4-8(12)7-9(10)11(14)15/h1,4-5,7,13H,3,6H2,(H,14,15)
InChIKeyVMHPHPOFKPXHMU-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.58
Rot. Bonds4

About 5-bromo-2-(but-3-ynylamino)benzoic acid

5-bromo-2-(but-3-ynylamino)benzoic acid (PubChem CID 114895820) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 5-bromo-2-(but-3-ynylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(but-3-ynylamino)benzoic acid
PubChem CID114895820
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name5-bromo-2-(but-3-ynylamino)benzoic acid
SMILESC#CCCNc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C11H10BrNO2/c1-2-3-6-13-10-5-4-8(12)7-9(10)11(14)15/h1,4-5,7,13H,3,6H2,(H,14,15)
InChIKeyVMHPHPOFKPXHMU-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-fluoroethylamino)benzoic acid
CID 130504978
5-bromo-2-(ethylamino)benzoic acid
CID 12925315
5-bromo-2-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342777
5-bromo-2-(but-2-ynylamino)benzoic acid
CID 114895978
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-(4-methoxybutylamino)benzoic acid
CID 114895530
5-bromo-2-(2-bromoprop-2-enylamino)benzoic acid
CID 114895980
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-bromo-2-(3-methylsulfanylbutylamino)benzoic acid
CID 114896008
5-bromo-2-(4-phenoxybutylamino)benzoic acid
CID 18803004
5-bromo-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 114136442
5-bromo-2-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 114895477

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(but-3-ynylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(but-3-ynylamino)benzoic acid (CID 114895820) is 5-bromo-2-(but-3-ynylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(but-3-ynylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(but-3-ynylamino)benzoic acid is C#CCCNc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(but-3-ynylamino)benzoic acid?
The InChIKey is VMHPHPOFKPXHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-3-6-13-10-5-4-8(12)7-9(10)11(14)15/h1,4-5,7,13H,3,6H2,(H,14,15).
What are the key properties of 5-bromo-2-(but-3-ynylamino)benzoic acid?
5-bromo-2-(but-3-ynylamino)benzoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(but-3-ynylamino)benzoic acid is sourced from PubChem (CID 114895820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).