N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide

C12H11F2N3O3 — CID 107122430

IUPACN-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2N3O3/c1-3-12(2,6-15)16-11(18)8-4-7(13)5-9(10(8)14)17(19)20/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyWUYLFPYWZFYEOK-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.30
Rot. Bonds4

About N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide

N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122430) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122430
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC NameN-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCCC(C)(C#N)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2N3O3/c1-3-12(2,6-15)16-11(18)8-4-7(13)5-9(10(8)14)17(19)20/h4-5H,3H2,1-2H3,(H,16,18)
InChIKeyWUYLFPYWZFYEOK-UHFFFAOYSA-N
XLogP2.30
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.30
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'}

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Related Compounds

N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107122425
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(2-cyanobutan-2-yl)-2,4,5-trifluoro-3-hydroxybenzamide
CID 61120957
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
N-(2-cyanobutan-2-yl)-2,4,6-trifluorobenzamide
CID 65098822
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
CID 113244762

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide (CID 107122430) is N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide is CCC(C)(C#N)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is WUYLFPYWZFYEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-3-12(2,6-15)16-11(18)8-4-7(13)5-9(10(8)14)17(19)20/h4-5H,3H2,1-2H3,(H,16,18).
What are the key properties of N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide?
N-(2-cyanobutan-2-yl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 283.23 g/mol, XLogP of 2.30, 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)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).