2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid

C11H12BrNO2 — CID 107584238

IUPAC2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-7-3-9(12)5-10(4-7)13-6-8(2)11(14)15/h3-5,13H,2,6H2,1H3,(H,14,15)
InChIKeyCMUKUEHFJCYHIV-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.81
Rot. Bonds4

About 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid

2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid (PubChem CID 107584238) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
PubChem CID107584238
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid
SMILESC=C(CNc1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-7-3-9(12)5-10(4-7)13-6-8(2)11(14)15/h3-5,13H,2,6H2,1H3,(H,14,15)
InChIKeyCMUKUEHFJCYHIV-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-5-methylanilino)methyl]prop-2-enoic acid
CID 103255955
2-[(4-bromo-3,5-dimethylanilino)methyl]prop-2-enoic acid
CID 107575583
2-(3-bromo-5-methylanilino)-N-methylacetamide
CID 107583333
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
4-(3-bromo-5-methylanilino)butanoic acid
CID 107583188
2-(3-bromo-5-methylanilino)-N-cyclopropylacetamide
CID 104937840
(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
CID 107583258
N-[2-(3-bromo-5-methylanilino)ethyl]acetamide
CID 107583175
methyl 3-(3-bromo-5-methylanilino)-2,2-dimethylpropanoate
CID 107583294
2-[(2,4-dibromoanilino)methyl]prop-2-enoic acid
CID 103247263
2-(3-bromo-5-methylanilino)-N-(3-chlorophenyl)acetamide
CID 107583061
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
CID 107584215

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid (CID 107584238) is 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid is C=C(CNc1cc(C)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid?
The InChIKey is CMUKUEHFJCYHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-7-3-9(12)5-10(4-7)13-6-8(2)11(14)15/h3-5,13H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid?
2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylanilino)methyl]prop-2-enoic acid is sourced from PubChem (CID 107584238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).