4-bromo-2-(methylamino)benzoic acid

C8H8BrNO2 — CID 13384102

IUPAC4-bromo-2-(methylamino)benzoic acid
SMILESCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C8H8BrNO2/c1-10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKeyTYGBJEHMJNCALX-UHFFFAOYSA-N
MW230.06 g/mol
LogP2.19
Rot. Bonds2

About 4-bromo-2-(methylamino)benzoic acid

4-bromo-2-(methylamino)benzoic acid (PubChem CID 13384102) has the molecular formula C8H8BrNO2 and a molecular weight of 230.06 g/mol. Its IUPAC name is 4-bromo-2-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(methylamino)benzoic acid
PubChem CID13384102
Molecular FormulaC8H8BrNO2
Molecular Weight230.06 g/mol
Exact Mass228.97
IUPAC Name4-bromo-2-(methylamino)benzoic acid
SMILESCNc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C8H8BrNO2/c1-10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
InChIKeyTYGBJEHMJNCALX-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.06
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(2-carboxyanilino)benzoic acid
CID 13257846
4-bromo-2-[(2-methylcyclopropyl)amino]benzoic acid
CID 114907267
4-bromo-2-[4-(methylamino)butanoylamino]benzoic acid
CID 61160936
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-2-(but-3-en-2-ylamino)benzoic acid
CID 114907517
2-(2-aminopropylamino)-4-bromobenzoic acid
CID 70654767
4-bromo-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzoic acid
CID 114009475
4-bromo-2-(7-methyloctylamino)benzoic acid
CID 107818202
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-(2-methylsulfonylethylamino)benzoic acid
CID 114907175
4-cyano-2-(methylamino)benzoic acid
CID 130869011

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(methylamino)benzoic acid?
The IUPAC name of 4-bromo-2-(methylamino)benzoic acid (CID 13384102) is 4-bromo-2-(methylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(methylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-(methylamino)benzoic acid is CNc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-(methylamino)benzoic acid?
The InChIKey is TYGBJEHMJNCALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO2/c1-10-7-4-5(9)2-3-6(7)8(11)12/h2-4,10H,1H3,(H,11,12).
What are the key properties of 4-bromo-2-(methylamino)benzoic acid?
4-bromo-2-(methylamino)benzoic acid has a molecular weight of 230.06 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(methylamino)benzoic acid is sourced from PubChem (CID 13384102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).