benzyl 3-diazo-2-oxopropanoate

C10H8N2O3 — CID 75236887

IUPACbenzyl 3-diazo-2-oxopropanoate
SMILES[N-]=[N+]=CC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C10H8N2O3/c11-12-6-9(13)10(14)15-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyARYKJLCBKBZRCF-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.60
Rot. Bonds4

About benzyl 3-diazo-2-oxopropanoate

benzyl 3-diazo-2-oxopropanoate (PubChem CID 75236887) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is benzyl 3-diazo-2-oxopropanoate.

Molecular Properties

Compound Namebenzyl 3-diazo-2-oxopropanoate
PubChem CID75236887
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Namebenzyl 3-diazo-2-oxopropanoate
SMILES[N-]=[N+]=CC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C10H8N2O3/c11-12-6-9(13)10(14)15-7-8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyARYKJLCBKBZRCF-UHFFFAOYSA-N
XLogP0.60
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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benzyl 2-chloro-2-oxoacetate
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benzyl (2S)-2-(3-diazo-2-oxopropanoyl)-5-oxopyrrolidine-1-carboxylate
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benzyl N-(5-diazo-4-oxopentyl)carbamate
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benzyl N-[(2R)-1-[[(2S)-4-diazo-3-oxo-1-phenylbutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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benzyl N-(6-diazo-5-oxohexyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl 3-diazo-2-oxopropanoate?
The IUPAC name of benzyl 3-diazo-2-oxopropanoate (CID 75236887) is benzyl 3-diazo-2-oxopropanoate.
What is the SMILES notation for benzyl 3-diazo-2-oxopropanoate?
The canonical SMILES for benzyl 3-diazo-2-oxopropanoate is [N-]=[N+]=CC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-diazo-2-oxopropanoate?
The InChIKey is ARYKJLCBKBZRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-12-6-9(13)10(14)15-7-8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of benzyl 3-diazo-2-oxopropanoate?
benzyl 3-diazo-2-oxopropanoate has a molecular weight of 204.19 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-diazo-2-oxopropanoate is sourced from PubChem (CID 75236887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).