3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid

C11H10BrNO2 — CID 102823249

IUPAC3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
SMILESC#CCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H10BrNO2/c1-3-4-13(2)10-6-8(11(14)15)5-9(12)7-10/h1,5-7H,4H2,2H3,(H,14,15)
InChIKeyXWWLXGKXEFMYLK-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.22
Rot. Bonds3

About 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid

3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid (PubChem CID 102823249) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
PubChem CID102823249
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid
SMILESC#CCN(C)c1cc(Br)cc(C(=O)O)c1
InChIInChI=1S/C11H10BrNO2/c1-3-4-13(2)10-6-8(11(14)15)5-9(12)7-10/h1,5-7H,4H2,2H3,(H,14,15)
InChIKeyXWWLXGKXEFMYLK-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

3-bromo-5-[butyl(methyl)amino]benzoic acid
CID 102822651
3-bromo-5-[methyl(prop-2-enyl)amino]benzoic acid
CID 102823254
3-bromo-5-[2-methoxyethyl(methyl)amino]benzoic acid
CID 102822854
3-bromo-5-[methyl(3-methylbutyl)amino]benzoic acid
CID 102822866
3-bromo-5-[3-methoxypropyl(methyl)amino]benzoic acid
CID 102822921
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
3-bromo-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 102822998
3-[ethyl(methyl)amino]-5-hydroxybenzoic acid
CID 54216007
3-bromo-5-(N,3-dimethylanilino)benzoic acid
CID 102822791
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid?
The IUPAC name of 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid (CID 102823249) is 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid is C#CCN(C)c1cc(Br)cc(C(=O)O)c1.
What is the InChIKey of 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid?
The InChIKey is XWWLXGKXEFMYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-3-4-13(2)10-6-8(11(14)15)5-9(12)7-10/h1,5-7H,4H2,2H3,(H,14,15).
What are the key properties of 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid?
3-bromo-5-[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 3-bromo-5-[methyl(prop-2-ynyl)amino]benzoic acid is sourced from PubChem (CID 102823249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).