3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid

C10H9BrClNO3 — CID 104725181

IUPAC3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
SMILESCc1cc(Br)c(NC(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C10H9BrClNO3/c1-5-2-6(11)8(3-7(5)12)13-9(14)4-10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyBYUOLWGVQZKPHR-UHFFFAOYSA-N
MW306.54 g/mol
LogP2.82
Rot. Bonds3

About 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid

3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid (PubChem CID 104725181) has the molecular formula C10H9BrClNO3 and a molecular weight of 306.54 g/mol. Its IUPAC name is 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
PubChem CID104725181
Molecular FormulaC10H9BrClNO3
Molecular Weight306.54 g/mol
Exact Mass304.95
IUPAC Name3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
SMILESCc1cc(Br)c(NC(=O)CC(=O)O)cc1Cl
InChIInChI=1S/C10H9BrClNO3/c1-5-2-6(11)8(3-7(5)12)13-9(14)4-10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyBYUOLWGVQZKPHR-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetic acid
CID 104724802
N-(2-bromo-5-chloro-4-methylphenyl)hexanamide
CID 104724053
2-[[2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]acetyl]amino]acetic acid
CID 104724803
N-(2-bromo-5-chloro-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104723917
3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-4-methylpentanamide
CID 104723649
2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104724725
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 104723119
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]acetic acid
CID 104722416
(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
CID 104722413
3-(2-bromo-5-chloro-4-methylphenyl)-1,1-diethylurea
CID 104724253
N-(2-bromo-5-chloro-4-methylphenyl)prop-2-ynamide
CID 104723899
3-(2-bromo-5-chloro-4-methylphenyl)-1-ethyl-1-methylurea
CID 104724220

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid (CID 104725181) is 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid is Cc1cc(Br)c(NC(=O)CC(=O)O)cc1Cl.
What is the InChIKey of 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid?
The InChIKey is BYUOLWGVQZKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO3/c1-5-2-6(11)8(3-7(5)12)13-9(14)4-10(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid?
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid has a molecular weight of 306.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 104725181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).