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

C10H10BrNO3 — CID 82758877

IUPAC3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
SMILESCc1ccc(Br)c(NC(=O)CC(=O)O)c1
InChIInChI=1S/C10H10BrNO3/c1-6-2-3-7(11)8(4-6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyKDVQYVVPSMRTSX-UHFFFAOYSA-N
MW272.10 g/mol
LogP2.17
Rot. Bonds3

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

3-(2-bromo-5-methylanilino)-3-oxopropanoic acid (PubChem CID 82758877) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
PubChem CID82758877
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name3-(2-bromo-5-methylanilino)-3-oxopropanoic acid
SMILESCc1ccc(Br)c(NC(=O)CC(=O)O)c1
InChIInChI=1S/C10H10BrNO3/c1-6-2-3-7(11)8(4-6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyKDVQYVVPSMRTSX-UHFFFAOYSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 52.17
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-methylphenyl)carbamoylamino]acetic acid
CID 82767167
4-amino-N-(2-bromo-5-methylphenyl)butanamide
CID 82757472
(2-bromo-5-methylphenyl)urea
CID 82707313
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-(2-bromophenyl)-N'-(2,5-dimethylphenyl)propanediamide
CID 108953594
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(azetidin-3-yl)-N-(2-bromo-5-methylphenyl)acetamide
CID 82756641
N-(2-bromo-5-methylphenyl)-3-(3-methylphenyl)propanamide
CID 82706258
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181
tert-butyl 4-(2-bromo-5-methylanilino)-4-oxobutanoate
CID 106707647
N-(2-bromo-5-methylphenyl)-3-cyclopentylpropanamide
CID 82757064

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid?
The IUPAC name of 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid (CID 82758877) is 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid is Cc1ccc(Br)c(NC(=O)CC(=O)O)c1.
What is the InChIKey of 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid?
The InChIKey is KDVQYVVPSMRTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-6-2-3-7(11)8(4-6)12-9(13)5-10(14)15/h2-4H,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(2-bromo-5-methylanilino)-3-oxopropanoic acid?
3-(2-bromo-5-methylanilino)-3-oxopropanoic acid has a molecular weight of 272.10 g/mol, XLogP of 2.17, 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-methylanilino)-3-oxopropanoic acid is sourced from PubChem (CID 82758877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).