methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate

C12H11N3O4 — CID 85385977

IUPACmethyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-15(10(16)8-6-4-3-5-7-8)11(17)9(14-13)12(18)19-2/h3-7H,1-2H3
InChIKeyOXWXKYSYZYXTNX-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.13
Rot. Bonds3

About methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate

methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate (PubChem CID 85385977) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
PubChem CID85385977
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)N(C)C(=O)c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-15(10(16)8-6-4-3-5-7-8)11(17)9(14-13)12(18)19-2/h3-7H,1-2H3
InChIKeyOXWXKYSYZYXTNX-UHFFFAOYSA-N
XLogP0.13
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzoic acid, 1-(3-methoxy-3-oxopropyl)-2,2-dimethylhydrazide
CID 13670212
Methyl 3-(1-benzoyl-2,2-dimethylhydrazinyl)-2-methylpropanoate
CID 13670218
dimethyl (e)-2-[(N-benzoyl-N-t-butylamino)carbonyl]-2-butenedioate
CID 102187379
methyl-N-benzoylmalonamate
CID 11345054
dimethyl (e)-2-[(N-benzoyl-N-cyclohexylamino)carbonyl]-2-butenedioate
CID 25017430
Methyl 3-[benzyl(tert-butyl)amino]-2-diazo-3-oxopropanoate
CID 85378274
Ethyl 3-benzamido-2-diazo-3-oxopropanoate
CID 86217957
Methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
CID 121013938
ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
CID 134909833
methyl (2E)-2-[benzoyl(methyl)hydrazinylidene]propanoate
CID 134940950
methyl (2S)-1-benzoyl-2-(2-methylpropyl)-5-oxo-2H-pyrrole-4-carboxylate
CID 138984959
Methyl 3-[(3-fluorobenzoyl)-methylamino]propanoate
CID 54980078

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate?
The IUPAC name of methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate (CID 85385977) is methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate.
What is the SMILES notation for methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate?
The canonical SMILES for methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate is COC(=O)C(=[N+]=[N-])C(=O)N(C)C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate?
The InChIKey is OXWXKYSYZYXTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-15(10(16)8-6-4-3-5-7-8)11(17)9(14-13)12(18)19-2/h3-7H,1-2H3.
What are the key properties of methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate?
methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate has a molecular weight of 261.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate is sourced from PubChem (CID 85385977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).