N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide

C12H12FN3O3 — CID 61119021

IUPACN-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3/c1-3-12(2,7-14)15-11(17)9-6-8(13)4-5-10(9)16(18)19/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyBWDIZDVPASXJBU-UHFFFAOYSA-N
MW265.24 g/mol
LogP2.16
Rot. Bonds4

About N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide

N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide (PubChem CID 61119021) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
PubChem CID61119021
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC NameN-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12FN3O3/c1-3-12(2,7-14)15-11(17)9-6-8(13)4-5-10(9)16(18)19/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyBWDIZDVPASXJBU-UHFFFAOYSA-N
XLogP2.16
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.16
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-cyanobutan-2-yl)-5-fluoro-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-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122430
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
3-chloro-N-(2-cyanobutan-2-yl)-4-nitrobenzamide
CID 103873377
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-(2-cyanobutan-2-yl)-2-fluoro-5-methylbenzamide
CID 62514306
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide (CID 61119021) is N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide is CCC(C)(C#N)NC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide?
The InChIKey is BWDIZDVPASXJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-3-12(2,7-14)15-11(17)9-6-8(13)4-5-10(9)16(18)19/h4-6H,3H2,1-2H3,(H,15,17).
What are the key properties of N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide?
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide has a molecular weight of 265.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 61119021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).