ethyl 3-benzamido-2-diazo-3-oxopropanoate

C12H11N3O4 — CID 86217957

IUPACethyl 3-benzamido-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)9(15-13)11(17)14-10(16)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,16,17)
InChIKeyRMXDOSPKMHGDNB-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.18
Rot. Bonds4

About ethyl 3-benzamido-2-diazo-3-oxopropanoate

ethyl 3-benzamido-2-diazo-3-oxopropanoate (PubChem CID 86217957) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl 3-benzamido-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-benzamido-2-diazo-3-oxopropanoate
PubChem CID86217957
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl 3-benzamido-2-diazo-3-oxopropanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(18)9(15-13)11(17)14-10(16)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,16,17)
InChIKeyRMXDOSPKMHGDNB-UHFFFAOYSA-N
XLogP0.18
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.18
H-Bond Donors ≤ 51
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

methyl-N-benzoylmalonamate
CID 11345054
3-Benzamido-3-oxopropanoic acid
CID 13736563
Methyl 3-[benzoyl(methyl)amino]-2-diazo-3-oxopropanoate
CID 85385977
Ethyl 3-(benzylamino)-2-diazo-3-oxopropanoate
CID 86139053
Methyl 3-[benzoyl(methyl)amino]-3-oxopropanoate
CID 121013938
ethyl 1-benzoyl-5-oxo-2H-triazole-4-carboxylate
CID 134909833
Propanedioic acid, (benzoylhydrazono)-, ethyl methyl ester
CID 9602512
Ethyl 6-(benzoylamino)-5-ethyl-3,4-dihydro-3-oxo-2-pyrazinecarboxylate
CID 68005172
Ethyl 6-(benzoylamino)-3,4-dihydro-5-methyl-3-oxo-2-pyrazinecarboxylate
CID 68005333
Propyl 3-amino-2-benzamido-2-methyl-3-oxopropanoate
CID 166005196
methyl (E)-4-amino-3-benzamido-2-ethyliminopent-3-enoate
CID 170590328
Methyl 3-[(4-methylphenyl)carbonylamino]-3-oxopropanoate
CID 4250146

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzamido-2-diazo-3-oxopropanoate?
The IUPAC name of ethyl 3-benzamido-2-diazo-3-oxopropanoate (CID 86217957) is ethyl 3-benzamido-2-diazo-3-oxopropanoate.
What is the SMILES notation for ethyl 3-benzamido-2-diazo-3-oxopropanoate?
The canonical SMILES for ethyl 3-benzamido-2-diazo-3-oxopropanoate is CCOC(=O)C(=[N+]=[N-])C(=O)NC(=O)c1ccccc1.
What is the InChIKey of ethyl 3-benzamido-2-diazo-3-oxopropanoate?
The InChIKey is RMXDOSPKMHGDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(18)9(15-13)11(17)14-10(16)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,16,17).
What are the key properties of ethyl 3-benzamido-2-diazo-3-oxopropanoate?
ethyl 3-benzamido-2-diazo-3-oxopropanoate has a molecular weight of 261.24 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzamido-2-diazo-3-oxopropanoate is sourced from PubChem (CID 86217957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).