N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide

C12H13N3O3 — CID 47796734

IUPACN-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
SMILESCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H13N3O3/c1-3-14(7-6-13)12(16)10-4-5-11(15(17)18)9(2)8-10/h4-5,8H,3,7H2,1-2H3
InChIKeyISUZOMRSQDVRJJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.89
Rot. Bonds4

About N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide

N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide (PubChem CID 47796734) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
PubChem CID47796734
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide
SMILESCCN(CC#N)C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H13N3O3/c1-3-14(7-6-13)12(16)10-4-5-11(15(17)18)9(2)8-10/h4-5,8H,3,7H2,1-2H3
InChIKeyISUZOMRSQDVRJJ-UHFFFAOYSA-N
XLogP1.89
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
N-ethyl-3-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 78970396
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-propylbenzamide
CID 60656043
4-amino-N-(2-cyanoethyl)-N-ethyl-3-nitrobenzamide
CID 62161602
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
4-chloro-N-(cyanomethyl)-N-methyl-3-nitrobenzamide
CID 114036777
N-(2-hydroxyethyl)-3-methyl-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 103857285
N-(cyanomethyl)-N-ethylquinoxaline-6-carboxamide
CID 55118335
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide (CID 47796734) is N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide is CCN(CC#N)C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
The InChIKey is ISUZOMRSQDVRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-14(7-6-13)12(16)10-4-5-11(15(17)18)9(2)8-10/h4-5,8H,3,7H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide?
N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide has a molecular weight of 247.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 47796734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).