3-bromo-4-ethenyl-5-(methylamino)benzoic acid

C10H10BrNO2 — CID 169191138

IUPAC3-bromo-4-ethenyl-5-(methylamino)benzoic acid
SMILESC=Cc1c(Br)cc(C(=O)O)cc1NC
InChIInChI=1S/C10H10BrNO2/c1-3-7-8(11)4-6(10(13)14)5-9(7)12-2/h3-5,12H,1H2,2H3,(H,13,14)
InChIKeyWZKOJLKHLPYKBY-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.83
Rot. Bonds3

About 3-bromo-4-ethenyl-5-(methylamino)benzoic acid

3-bromo-4-ethenyl-5-(methylamino)benzoic acid (PubChem CID 169191138) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-bromo-4-ethenyl-5-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-4-ethenyl-5-(methylamino)benzoic acid
PubChem CID169191138
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name3-bromo-4-ethenyl-5-(methylamino)benzoic acid
SMILESC=Cc1c(Br)cc(C(=O)O)cc1NC
InChIInChI=1S/C10H10BrNO2/c1-3-7-8(11)4-6(10(13)14)5-9(7)12-2/h3-5,12H,1H2,2H3,(H,13,14)
InChIKeyWZKOJLKHLPYKBY-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dibromo-4-(methylamino)benzoic acid
CID 170560173
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
3-bromo-5-but-3-en-2-yl-4-hydroxybenzoic acid
CID 118096632
3-bromo-5-(cyclopropylamino)-4-methylbenzoic acid
CID 18329334
4-bromo-3-(ethylsulfonylamino)benzoic acid
CID 104935785
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
4-bromo-3-(prop-2-enylsulfonylamino)benzoic acid
CID 107812686
3,5-dibromo-4-(2-hydroxypropoxy)benzoic acid
CID 107738565
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
3-bromo-2-ethenylbenzoic acid
CID 141075495

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethenyl-5-(methylamino)benzoic acid?
The IUPAC name of 3-bromo-4-ethenyl-5-(methylamino)benzoic acid (CID 169191138) is 3-bromo-4-ethenyl-5-(methylamino)benzoic acid.
What is the SMILES notation for 3-bromo-4-ethenyl-5-(methylamino)benzoic acid?
The canonical SMILES for 3-bromo-4-ethenyl-5-(methylamino)benzoic acid is C=Cc1c(Br)cc(C(=O)O)cc1NC.
What is the InChIKey of 3-bromo-4-ethenyl-5-(methylamino)benzoic acid?
The InChIKey is WZKOJLKHLPYKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-3-7-8(11)4-6(10(13)14)5-9(7)12-2/h3-5,12H,1H2,2H3,(H,13,14).
What are the key properties of 3-bromo-4-ethenyl-5-(methylamino)benzoic acid?
3-bromo-4-ethenyl-5-(methylamino)benzoic acid has a molecular weight of 256.10 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethenyl-5-(methylamino)benzoic acid is sourced from PubChem (CID 169191138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).