2-amino-4-(4-bromobut-1-ynyl)benzoic acid

C11H10BrNO2 — CID 170466531

IUPAC2-amino-4-(4-bromobut-1-ynyl)benzoic acid
SMILESNc1cc(C#CCCBr)ccc1C(=O)O
InChIInChI=1S/C11H10BrNO2/c12-6-2-1-3-8-4-5-9(11(14)15)10(13)7-8/h4-5,7H,2,6,13H2,(H,14,15)
InChIKeyOYBGCSLYTYATNA-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.10
Rot. Bonds2

About 2-amino-4-(4-bromobut-1-ynyl)benzoic acid

2-amino-4-(4-bromobut-1-ynyl)benzoic acid (PubChem CID 170466531) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-amino-4-(4-bromobut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(4-bromobut-1-ynyl)benzoic acid
PubChem CID170466531
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-amino-4-(4-bromobut-1-ynyl)benzoic acid
SMILESNc1cc(C#CCCBr)ccc1C(=O)O
InChIInChI=1S/C11H10BrNO2/c12-6-2-1-3-8-4-5-9(11(14)15)10(13)7-8/h4-5,7H,2,6,13H2,(H,14,15)
InChIKeyOYBGCSLYTYATNA-UHFFFAOYSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
CID 170467069
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342
2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485255
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
4-(4-bromobut-1-ynyl)thiophene-2-carboxylic acid
CID 170465650
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
2-chloro-5-(4-chlorobut-1-ynyl)benzoic acid
CID 170467973
tris(2-aminoterephthalic acid);iron
CID 146020005

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromobut-1-ynyl)benzoic acid?
The IUPAC name of 2-amino-4-(4-bromobut-1-ynyl)benzoic acid (CID 170466531) is 2-amino-4-(4-bromobut-1-ynyl)benzoic acid.
What is the SMILES notation for 2-amino-4-(4-bromobut-1-ynyl)benzoic acid?
The canonical SMILES for 2-amino-4-(4-bromobut-1-ynyl)benzoic acid is Nc1cc(C#CCCBr)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(4-bromobut-1-ynyl)benzoic acid?
The InChIKey is OYBGCSLYTYATNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c12-6-2-1-3-8-4-5-9(11(14)15)10(13)7-8/h4-5,7H,2,6,13H2,(H,14,15).
What are the key properties of 2-amino-4-(4-bromobut-1-ynyl)benzoic acid?
2-amino-4-(4-bromobut-1-ynyl)benzoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromobut-1-ynyl)benzoic acid is sourced from PubChem (CID 170466531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).