ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate

C11H12N6O4 — CID 20978017

IUPACethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate
SMILESCCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)=NN=[N+]=[N-]
InChIInChI=1S/C11H12N6O4/c1-2-21-10(14-16-15-12)7-13-11(18)8-4-3-5-9(6-8)17(19)20/h3-6H,2,7H2,1H3,(H,13,18)
InChIKeyJMZSGXWCHXUIMP-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.98
Rot. Bonds6

About ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate

ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate (PubChem CID 20978017) has the molecular formula C11H12N6O4 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate.

Molecular Properties

Compound Nameethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate
PubChem CID20978017
Molecular FormulaC11H12N6O4
Molecular Weight292.26 g/mol
Exact Mass292.09
IUPAC Nameethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate
SMILESCCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)=NN=[N+]=[N-]
InChIInChI=1S/C11H12N6O4/c1-2-21-10(14-16-15-12)7-13-11(18)8-4-3-5-9(6-8)17(19)20/h3-6H,2,7H2,1H3,(H,13,18)
InChIKeyJMZSGXWCHXUIMP-UHFFFAOYSA-N
XLogP1.98
TPSA142.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
N-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 26679344
N-[3-(dimethylamino)-3-oxopropyl]-3-nitrobenzamide
CID 134025655
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
3-nitro-N-prop-2-enylbenzamide
CID 2832220
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269769
3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830

Frequently Asked Questions

What is the IUPAC name of ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate?
The IUPAC name of ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate (CID 20978017) is ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate.
What is the SMILES notation for ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate?
The canonical SMILES for ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate is CCOC(CNC(=O)c1cccc([N+](=O)[O-])c1)=NN=[N+]=[N-].
What is the InChIKey of ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate?
The InChIKey is JMZSGXWCHXUIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O4/c1-2-21-10(14-16-15-12)7-13-11(18)8-4-3-5-9(6-8)17(19)20/h3-6H,2,7H2,1H3,(H,13,18).
What are the key properties of ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate?
ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate has a molecular weight of 292.26 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-diazo-2-[(3-nitrobenzoyl)amino]ethanehydrazonate is sourced from PubChem (CID 20978017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).