2-bromo-6-(2-methylprop-2-enylamino)benzoic acid

C11H12BrNO2 — CID 114888497

IUPAC2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
SMILESC=C(C)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-7(2)6-13-9-5-3-4-8(12)10(9)11(14)15/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyVFJDSRBMJWXBMP-UHFFFAOYSA-N
MW270.13 g/mol
LogP3.14
Rot. Bonds4

About 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid

2-bromo-6-(2-methylprop-2-enylamino)benzoic acid (PubChem CID 114888497) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
PubChem CID114888497
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
SMILESC=C(C)CNc1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-7(2)6-13-9-5-3-4-8(12)10(9)11(14)15/h3-5,13H,1,6H2,2H3,(H,14,15)
InChIKeyVFJDSRBMJWXBMP-UHFFFAOYSA-N
XLogP3.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(methylamino)benzoic acid
CID 114887837
2-bromo-6-(2-methylsulfanylethylamino)benzoic acid
CID 114888252
2-bromo-6-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 114888374
2-bromo-6-(pentylamino)benzoic acid
CID 114887851
2-bromo-6-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102915374
2-bromo-6-[(2-methoxy-2-methylpropyl)amino]benzoic acid
CID 114888421
2-bromo-6-(2-ethylsulfonylethylamino)benzoic acid
CID 114112444
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004
2-bromo-6-(2-but-3-enoxyethylamino)benzoic acid
CID 114185326
2-bromo-6-(3-hydroxypentylamino)benzoic acid
CID 114888461
2-bromo-6-[2-(methylsulfamoyl)ethylamino]benzoic acid
CID 106342787
2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid?
The IUPAC name of 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid (CID 114888497) is 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid.
What is the SMILES notation for 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid?
The canonical SMILES for 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid is C=C(C)CNc1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid?
The InChIKey is VFJDSRBMJWXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7(2)6-13-9-5-3-4-8(12)10(9)11(14)15/h3-5,13H,1,6H2,2H3,(H,14,15).
What are the key properties of 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid?
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid has a molecular weight of 270.13 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2-methylprop-2-enylamino)benzoic acid is sourced from PubChem (CID 114888497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).