2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid

C11H10BrNO2 — CID 114888381

IUPAC2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid
SMILESC#CCN(C)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H10BrNO2/c1-3-7-13(2)9-6-4-5-8(12)10(9)11(14)15/h1,4-6H,7H2,2H3,(H,14,15)
InChIKeyHOGCRQZNXARYHK-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.22
Rot. Bonds3

About 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid

2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid (PubChem CID 114888381) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid
PubChem CID114888381
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid
SMILESC#CCN(C)c1cccc(Br)c1C(=O)O
InChIInChI=1S/C11H10BrNO2/c1-3-7-13(2)9-6-4-5-8(12)10(9)11(14)15/h1,4-6H,7H2,2H3,(H,14,15)
InChIKeyHOGCRQZNXARYHK-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[2,2-dimethylpropyl(methyl)amino]benzoic acid
CID 114888148
2-bromo-6-[methyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 114888085
2-bromo-6-(dipropylamino)benzoic acid
CID 114888032
2-bromo-6-(N-ethyl-4-fluoroanilino)benzoic acid
CID 114888107
3-[ethyl(methyl)amino]phthalic acid
CID 152622014
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
CID 102823249
3-bromo-N-methyl-N-prop-2-ynylpyridin-4-amine
CID 104778581
3-[2-[methyl(prop-2-ynyl)amino]phenyl]propan-1-ol
CID 142765189
3-amino-1-[2-bromo-6-(dimethylamino)phenyl]propan-1-one
CID 115113463
2-fluoro-6-[methyl(3,3,3-trifluoropropyl)amino]benzoic acid
CID 79512136
2-bromo-6-[[2-(dimethylamino)-2-methylpropyl]amino]benzoic acid
CID 114888004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid?
The IUPAC name of 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid (CID 114888381) is 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid is C#CCN(C)c1cccc(Br)c1C(=O)O.
What is the InChIKey of 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid?
The InChIKey is HOGCRQZNXARYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-7-13(2)9-6-4-5-8(12)10(9)11(14)15/h1,4-6H,7H2,2H3,(H,14,15).
What are the key properties of 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid?
2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid has a molecular weight of 268.11 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[methyl(prop-2-ynyl)amino]benzoic acid is sourced from PubChem (CID 114888381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).