2-(2-bromo-N-methylanilino)butanedioic acid

C11H12BrNO4 — CID 115144355

IUPAC2-(2-bromo-N-methylanilino)butanedioic acid
SMILESCN(c1ccccc1Br)C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-13(8-5-3-2-4-7(8)12)9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyNACWLOHMXJZYGM-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.81
Rot. Bonds5

About 2-(2-bromo-N-methylanilino)butanedioic acid

2-(2-bromo-N-methylanilino)butanedioic acid (PubChem CID 115144355) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-(2-bromo-N-methylanilino)butanedioic acid.

Molecular Properties

Compound Name2-(2-bromo-N-methylanilino)butanedioic acid
PubChem CID115144355
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-(2-bromo-N-methylanilino)butanedioic acid
SMILESCN(c1ccccc1Br)C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H12BrNO4/c1-13(8-5-3-2-4-7(8)12)9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyNACWLOHMXJZYGM-UHFFFAOYSA-N
XLogP1.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bromo-N-methylanilino)-3-hydroxybutanoic acid
CID 115122991
2-(N,2,4,5-tetramethylanilino)butanedioic acid
CID 115144332
2-(N,2-dimethylanilino)butanoic acid
CID 133150219
2-(N,2-dimethylanilino)pent-4-enoic acid
CID 70010050
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
N-(2-bromophenyl)-N-methyl-3-phenylpropanamide
CID 66744699
2-(4-methoxy-N-methylanilino)butanedioic acid
CID 115144312
3-amino-N-(2-bromophenyl)-N-methylbutanamide
CID 115154147
5-(2-bromo-N-methylanilino)-5-oxopentanoic acid
CID 115163855
2-(N-methyl-4-propylanilino)butanedioic acid
CID 115144318
2-bromo-N-methyl-N-propan-2-ylaniline
CID 53401387
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-N-methylanilino)butanedioic acid?
The IUPAC name of 2-(2-bromo-N-methylanilino)butanedioic acid (CID 115144355) is 2-(2-bromo-N-methylanilino)butanedioic acid.
What is the SMILES notation for 2-(2-bromo-N-methylanilino)butanedioic acid?
The canonical SMILES for 2-(2-bromo-N-methylanilino)butanedioic acid is CN(c1ccccc1Br)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-bromo-N-methylanilino)butanedioic acid?
The InChIKey is NACWLOHMXJZYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-13(8-5-3-2-4-7(8)12)9(11(16)17)6-10(14)15/h2-5,9H,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(2-bromo-N-methylanilino)butanedioic acid?
2-(2-bromo-N-methylanilino)butanedioic acid has a molecular weight of 302.12 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-N-methylanilino)butanedioic acid is sourced from PubChem (CID 115144355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).