N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide

C13H14FN3O3 — CID 61051908

IUPACN-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN3O3/c1-3-16(8-9(2)7-15)13(18)10-4-5-11(14)12(6-10)17(19)20/h4-6,9H,3,8H2,1-2H3
InChIKeyJTLOYIPXXMHKJH-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.36
Rot. Bonds5

About N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide

N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide (PubChem CID 61051908) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
PubChem CID61051908
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC NameN-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
SMILESCCN(CC(C)C#N)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H14FN3O3/c1-3-16(8-9(2)7-15)13(18)10-4-5-11(14)12(6-10)17(19)20/h4-6,9H,3,8H2,1-2H3
InChIKeyJTLOYIPXXMHKJH-UHFFFAOYSA-N
XLogP2.36
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.36
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'}

Analyze N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide 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-cyanopropyl)-N-ethyl-3-hydrazinyl-4-nitrobenzamide
CID 62680537
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
4-amino-3-chloro-N-(2-cyanopropyl)-N-ethyl-5-nitrobenzamide
CID 62186654
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
N-ethyl-3-fluoro-N-(2-methylbutyl)-4-nitrobenzamide
CID 79482385
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide (CID 61051908) is N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide is CCN(CC(C)C#N)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide?
The InChIKey is JTLOYIPXXMHKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-3-16(8-9(2)7-15)13(18)10-4-5-11(14)12(6-10)17(19)20/h4-6,9H,3,8H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide?
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide has a molecular weight of 279.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 61051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).