N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide

C11H13N5O3 — CID 112580647

IUPACN-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
SMILESCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1NN
InChIInChI=1S/C11H13N5O3/c1-15(7-3-6-12)11(17)8-4-2-5-9(16(18)19)10(8)14-13/h2,4-5,14H,3,7,13H2,1H3
InChIKeyOKMUMDHNXUECNZ-UHFFFAOYSA-N
MW263.26 g/mol
LogP0.87
Rot. Bonds5

About N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide

N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide (PubChem CID 112580647) has the molecular formula C11H13N5O3 and a molecular weight of 263.26 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
PubChem CID112580647
Molecular FormulaC11H13N5O3
Molecular Weight263.26 g/mol
Exact Mass263.10
IUPAC NameN-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide
SMILESCN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1NN
InChIInChI=1S/C11H13N5O3/c1-15(7-3-6-12)11(17)8-4-2-5-9(16(18)19)10(8)14-13/h2,4-5,14H,3,7,13H2,1H3
InChIKeyOKMUMDHNXUECNZ-UHFFFAOYSA-N
XLogP0.87
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

N-[2-(dimethylamino)ethyl]-2-hydrazinyl-N-methyl-3-nitrobenzamide
CID 115937177
N-(2-cyanoethyl)-2-(methylamino)-3-nitro-N-propan-2-ylbenzamide
CID 115936674
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
2-hydrazinyl-N-methyl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 115937127
N-ethyl-2-hydrazinyl-3-nitrobenzamide
CID 112580670
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 7864442
2-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 115936998
2-hydrazinyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3-nitrobenzamide
CID 115937146
N-[2-(dimethylamino)-2-methylpropyl]-2-hydrazinyl-3-nitrobenzamide
CID 115937099
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227
N-(2,2-difluoroethyl)-2-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107486313
3-[(2-hydrazinyl-3-nitrophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 107352895

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide (CID 112580647) is N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide is CN(CCC#N)C(=O)c1cccc([N+](=O)[O-])c1NN.
What is the InChIKey of N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide?
The InChIKey is OKMUMDHNXUECNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3/c1-15(7-3-6-12)11(17)8-4-2-5-9(16(18)19)10(8)14-13/h2,4-5,14H,3,7,13H2,1H3.
What are the key properties of N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide?
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide has a molecular weight of 263.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 112580647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).