methyl 2-(2-diazoacetyl)-5-nitrobenzoate

C10H7N3O5 — CID 71430430

IUPACmethyl 2-(2-diazoacetyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)C=[N+]=[N-]
InChIInChI=1S/C10H7N3O5/c1-18-10(15)8-4-6(13(16)17)2-3-7(8)9(14)5-12-11/h2-5H,1H3
InChIKeyXEYIFZGFULQWPU-UHFFFAOYSA-N
MW249.18 g/mol
LogP0.86
Rot. Bonds4

About methyl 2-(2-diazoacetyl)-5-nitrobenzoate

methyl 2-(2-diazoacetyl)-5-nitrobenzoate (PubChem CID 71430430) has the molecular formula C10H7N3O5 and a molecular weight of 249.18 g/mol. Its IUPAC name is methyl 2-(2-diazoacetyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(2-diazoacetyl)-5-nitrobenzoate
PubChem CID71430430
Molecular FormulaC10H7N3O5
Molecular Weight249.18 g/mol
Exact Mass249.04
IUPAC Namemethyl 2-(2-diazoacetyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C(=O)C=[N+]=[N-]
InChIInChI=1S/C10H7N3O5/c1-18-10(15)8-4-6(13(16)17)2-3-7(8)9(14)5-12-11/h2-5H,1H3
InChIKeyXEYIFZGFULQWPU-UHFFFAOYSA-N
XLogP0.86
TPSA122.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
CID 175897121
CID 175897121
dimethyl 2-amino-5-nitrobenzene-1,3-dicarboxylate
CID 154210307
methyl 2-(3-azido-1,2-dihydroxypropyl)-5-nitrobenzoate
CID 170826983
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
CID 174555937
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-nitrobenzoate
CID 169339245
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-diazoacetyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(2-diazoacetyl)-5-nitrobenzoate (CID 71430430) is methyl 2-(2-diazoacetyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(2-diazoacetyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(2-diazoacetyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C(=O)C=[N+]=[N-].
What is the InChIKey of methyl 2-(2-diazoacetyl)-5-nitrobenzoate?
The InChIKey is XEYIFZGFULQWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O5/c1-18-10(15)8-4-6(13(16)17)2-3-7(8)9(14)5-12-11/h2-5H,1H3.
What are the key properties of methyl 2-(2-diazoacetyl)-5-nitrobenzoate?
methyl 2-(2-diazoacetyl)-5-nitrobenzoate has a molecular weight of 249.18 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-diazoacetyl)-5-nitrobenzoate is sourced from PubChem (CID 71430430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).