3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid

C10H10BrNO3 — CID 116924246

IUPAC3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO3/c1-12-8(10(14)15)9(13)6-3-2-4-7(11)5-6/h2-5,8,12H,1H3,(H,14,15)
InChIKeyIBDRTNGJMHWMOW-UHFFFAOYSA-N
MW272.10 g/mol
LogP1.30
Rot. Bonds4

About 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid

3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid (PubChem CID 116924246) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
PubChem CID116924246
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid
SMILESCNC(C(=O)O)C(=O)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO3/c1-12-8(10(14)15)9(13)6-3-2-4-7(11)5-6/h2-5,8,12H,1H3,(H,14,15)
InChIKeyIBDRTNGJMHWMOW-UHFFFAOYSA-N
XLogP1.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-2-(methylamino)-3-oxopropanoic acid
CID 116924251
4-(3-bromophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413670
3-(3-bromophenyl)-2-methyl-3-oxopropanoic acid;propanoic acid
CID 174490761
1-(3-bromophenyl)-2,2-dichloroethanone
CID 15937137
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-2-(hydroxymethyl)butan-1-one
CID 116923114
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
N-benzoyl-3-bromobenzamide
CID 118577200
4-(3-bromophenyl)-2-ethylsulfanyl-4-oxobutanoic acid
CID 13420315
methyl (2S)-3-(3-bromophenyl)-2-cyano-3-oxopropanoate
CID 124528474
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid (CID 116924246) is 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid is CNC(C(=O)O)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid?
The InChIKey is IBDRTNGJMHWMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-12-8(10(14)15)9(13)6-3-2-4-7(11)5-6/h2-5,8,12H,1H3,(H,14,15).
What are the key properties of 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid?
3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid has a molecular weight of 272.10 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-(methylamino)-3-oxopropanoic acid is sourced from PubChem (CID 116924246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).