N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide

C11H10FN3O3 — CID 62680558

IUPACN-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
SMILESCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FN3O3/c1-14(6-2-5-13)11(16)8-3-4-10(15(17)18)9(12)7-8/h3-4,7H,2,6H2,1H3
InChIKeyKTOSLKFVNHVGAA-UHFFFAOYSA-N
MW251.22 g/mol
LogP1.72
Rot. Bonds4

About N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide

N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide (PubChem CID 62680558) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
PubChem CID62680558
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC NameN-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
SMILESCN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H10FN3O3/c1-14(6-2-5-13)11(16)8-3-4-10(15(17)18)9(12)7-8/h3-4,7H,2,6H2,1H3
InChIKeyKTOSLKFVNHVGAA-UHFFFAOYSA-N
XLogP1.72
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-(2-cyanoethyl)-N,3,4-trimethylbenzamide
CID 2215664
4-[2-cyanoethyl(methyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989685
N-[2-(dimethylamino)ethyl]-3-fluoro-4-nitro-N-propylbenzamide
CID 62682179
3-fluoro-N-(4-fluorophenyl)-N-methyl-4-nitrobenzamide
CID 62682016
N-(2-cyanoethyl)-N,3-dimethyl-5-nitrobenzamide
CID 113227352
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
N-(2-cyanoethyl)-N-ethyl-3-methyl-4-nitrobenzamide
CID 54993104
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
3-fluoro-N-methyl-N-(4-methylphenyl)-4-nitrobenzamide
CID 62682180
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
3-fluoro-N-methyl-N-(4-methylpentan-2-yl)-4-nitrobenzamide
CID 62681818

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide (CID 62680558) is N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide is CN(CCC#N)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide?
The InChIKey is KTOSLKFVNHVGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-14(6-2-5-13)11(16)8-3-4-10(15(17)18)9(12)7-8/h3-4,7H,2,6H2,1H3.
What are the key properties of N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide?
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide has a molecular weight of 251.22 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 62680558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).