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

C11H9F2N3O3 — CID 107122425

IUPACN-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(C)(C#N)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9F2N3O3/c1-11(2,5-14)15-10(17)7-3-6(12)4-8(9(7)13)16(18)19/h3-4H,1-2H3,(H,15,17)
InChIKeyYNEBYYRNQRSWSJ-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.90
Rot. Bonds3

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

N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide (PubChem CID 107122425) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
PubChem CID107122425
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC NameN-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
SMILESCC(C)(C#N)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C11H9F2N3O3/c1-11(2,5-14)15-10(17)7-3-6(12)4-8(9(7)13)16(18)19/h3-4H,1-2H3,(H,15,17)
InChIKeyYNEBYYRNQRSWSJ-UHFFFAOYSA-N
XLogP1.90
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.90
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)-2,5-difluoro-3-nitrobenzamide
CID 107122430
2,5-difluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180625
N-(3-bromo-2-methylbutan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107123556
2,5-difluoro-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 107122287
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522
N-[1-chloro-2-(chloromethyl)butan-2-yl]-2,5-difluoro-3-nitrobenzamide
CID 107867708
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
N-(2-ethoxy-2-methylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107122397
(Z)-3-chloro-3-(2,5-difluoro-3-nitrophenyl)prop-2-enenitrile
CID 107122535
N-(1-amino-1-oxopropan-2-yl)-2,5-difluoro-3-nitrobenzamide
CID 107121809
2-chloro-N-(2-cyanopropan-2-yl)-4-nitrobenzamide
CID 520009

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide (CID 107122425) is N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide is CC(C)(C#N)NC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
The InChIKey is YNEBYYRNQRSWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-11(2,5-14)15-10(17)7-3-6(12)4-8(9(7)13)16(18)19/h3-4H,1-2H3,(H,15,17).
What are the key properties of N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide?
N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide has a molecular weight of 269.21 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2,5-difluoro-3-nitrobenzamide is sourced from PubChem (CID 107122425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).