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

C11H9F2N3O3 — CID 62651299

IUPACN-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
SMILESCC(C#N)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O3/c1-6(4-14)5-15-11(17)7-2-8(12)9(13)3-10(7)16(18)19/h2-3,6H,5H2,1H3,(H,15,17)
InChIKeyDJKVDMKGKZPJMA-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.76
Rot. Bonds4

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

N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide (PubChem CID 62651299) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
PubChem CID62651299
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC NameN-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
SMILESCC(C#N)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H9F2N3O3/c1-6(4-14)5-15-11(17)7-2-8(12)9(13)3-10(7)16(18)19/h2-3,6H,5H2,1H3,(H,15,17)
InChIKeyDJKVDMKGKZPJMA-UHFFFAOYSA-N
XLogP1.76
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.76
H-Bond Donors ≤ 51
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)-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-bromo-2-methylpropyl)-4,5-difluoro-2-nitrobenzamide
CID 114313326
4,5-difluoro-N-(4-hydroxy-2-methylbutyl)-2-nitrobenzamide
CID 66092519
N-(3-cyanopropyl)-4,5-difluoro-2-nitrobenzamide
CID 62668298
4,5-difluoro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996647
N-(2-cyanopropyl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 62651111
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
4,5-difluoro-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 63820662
N-(2,2-dimethylbutyl)-4,5-difluoro-2-nitrobenzamide
CID 103461088
4-amino-N-(2-cyanopropyl)-2-fluorobenzamide
CID 107794464
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
The IUPAC name of N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide (CID 62651299) is N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide is CC(C#N)CNC(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
The InChIKey is DJKVDMKGKZPJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-6(4-14)5-15-11(17)7-2-8(12)9(13)3-10(7)16(18)19/h2-3,6H,5H2,1H3,(H,15,17).
What are the key properties of N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide?
N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide has a molecular weight of 269.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-4,5-difluoro-2-nitrobenzamide is sourced from PubChem (CID 62651299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).