benzyl 2-diazo-3-oxobutanoate

C11H10N2O3 — CID 54123111

IUPACbenzyl 2-diazo-3-oxobutanoate
SMILESCC(=O)C(=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C11H10N2O3/c1-8(14)10(13-12)11(15)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyNPCFOBDOMGQPLP-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.99
Rot. Bonds4

About benzyl 2-diazo-3-oxobutanoate

benzyl 2-diazo-3-oxobutanoate (PubChem CID 54123111) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is benzyl 2-diazo-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-diazo-3-oxobutanoate
PubChem CID54123111
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Namebenzyl 2-diazo-3-oxobutanoate
SMILESCC(=O)C(=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C11H10N2O3/c1-8(14)10(13-12)11(15)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyNPCFOBDOMGQPLP-UHFFFAOYSA-N
XLogP0.99
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-diazo-3-oxobutanoate?
The IUPAC name of benzyl 2-diazo-3-oxobutanoate (CID 54123111) is benzyl 2-diazo-3-oxobutanoate.
What is the SMILES notation for benzyl 2-diazo-3-oxobutanoate?
The canonical SMILES for benzyl 2-diazo-3-oxobutanoate is CC(=O)C(=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-diazo-3-oxobutanoate?
The InChIKey is NPCFOBDOMGQPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-8(14)10(13-12)11(15)16-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of benzyl 2-diazo-3-oxobutanoate?
benzyl 2-diazo-3-oxobutanoate has a molecular weight of 218.21 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-diazo-3-oxobutanoate is sourced from PubChem (CID 54123111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).