3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid

C11H11NO4 — CID 130891258

IUPAC3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
SMILESCN(Cc1ccccc1)C(=O)C(=O)C(=O)O
InChIInChI=1S/C11H11NO4/c1-12(10(14)9(13)11(15)16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyOEHAKDPNWCFCLT-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.30
Rot. Bonds4

About 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid

3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid (PubChem CID 130891258) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
PubChem CID130891258
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
SMILESCN(Cc1ccccc1)C(=O)C(=O)C(=O)O
InChIInChI=1S/C11H11NO4/c1-12(10(14)9(13)11(15)16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16)
InChIKeyOEHAKDPNWCFCLT-UHFFFAOYSA-N
XLogP0.30
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-2-oxo-2-phenylacetamide
CID 15890511
N-benzyl-N,N'-dimethyl-N'-phenyloxamide
CID 108518736
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
N,N'-dibenzyl-N'-(2-hydroxyethyl)-N-methyloxamide
CID 108518757
N-benzyl-N'-tert-butyl-N'-ethyl-N-methyloxamide
CID 108518842
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
3-amino-1-benzyl-1-methylurea
CID 43163959
N-benzyl-N-methylprop-2-ynamide
CID 87311570
fluoro N-benzyl-N-methylcarbamate
CID 144758254
N'-benzyl-N-(2-hydroxyphenyl)-N'-methyloxamide
CID 108514233
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid?
The IUPAC name of 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid (CID 130891258) is 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid?
The canonical SMILES for 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid is CN(Cc1ccccc1)C(=O)C(=O)C(=O)O.
What is the InChIKey of 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid?
The InChIKey is OEHAKDPNWCFCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-12(10(14)9(13)11(15)16)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid?
3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid is sourced from PubChem (CID 130891258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).