N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide

C11H9F2N3O3 — CID 62668298

IUPACN-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
SMILESN#CCCCNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O3/c12-8-5-7(10(16(18)19)6-9(8)13)11(17)15-4-2-1-3-14/h5-6H,1-2,4H2,(H,15,17)
InChIKeyQAYNGBOPKUADKQ-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.91
Rot. Bonds5

About N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide

N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 62668298) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
PubChem CID62668298
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC NameN-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
SMILESN#CCCCNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O3/c12-8-5-7(10(16(18)19)6-9(8)13)11(17)15-4-2-1-3-14/h5-6H,1-2,4H2,(H,15,17)
InChIKeyQAYNGBOPKUADKQ-UHFFFAOYSA-N
XLogP1.91
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-cyanopropyl)-4,5-difluoro-2-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-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62651299
4,5-difluoro-N-[3-(2-hydroxyethoxy)propyl]-2-nitrobenzamide
CID 106305762
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
N-(3-cyanopropyl)-2,4-difluorobenzamide
CID 62667575
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
N-(3-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
N-(4-amino-4-oxobutyl)-4-fluoro-5-hydrazinyl-2-nitrobenzamide
CID 62236532
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide (CID 62668298) is N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide is N#CCCCNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is QAYNGBOPKUADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c12-8-5-7(10(16(18)19)6-9(8)13)11(17)15-4-2-1-3-14/h5-6H,1-2,4H2,(H,15,17).
What are the key properties of N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 269.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 62668298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).