4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide

C13H16N4O3 — CID 82989685

IUPAC4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(N(C)CCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-15(2)13(18)10-5-6-11(12(9-10)17(19)20)16(3)8-4-7-14/h5-6,9H,4,8H2,1-3H3
InChIKeyKAGVVKDKZJMNBA-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.65
Rot. Bonds5

About 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide

4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide (PubChem CID 82989685) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
PubChem CID82989685
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
SMILESCN(C)C(=O)c1ccc(N(C)CCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-15(2)13(18)10-5-6-11(12(9-10)17(19)20)16(3)8-4-7-14/h5-6,9H,4,8H2,1-3H3
InChIKeyKAGVVKDKZJMNBA-UHFFFAOYSA-N
XLogP1.65
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
CID 82990189
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60699382
3-[2-hydroxypropyl(methyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82989102

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide?
The IUPAC name of 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide (CID 82989685) is 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide is CN(C)C(=O)c1ccc(N(C)CCC#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide?
The InChIKey is KAGVVKDKZJMNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-15(2)13(18)10-5-6-11(12(9-10)17(19)20)16(3)8-4-7-14/h5-6,9H,4,8H2,1-3H3.
What are the key properties of 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide?
4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide has a molecular weight of 276.30 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide is sourced from PubChem (CID 82989685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).