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

C12H11F2N3O3 — CID 107121890

IUPACN-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(C#N)CN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2N3O3/c1-7(5-15)6-16(2)12(18)9-3-8(13)4-10(11(9)14)17(19)20/h3-4,7H,6H2,1-2H3
InChIKeyZFZLPYOZSQBDPO-UHFFFAOYSA-N
MW283.23 g/mol
LogP2.10
Rot. Bonds4

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

N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide (PubChem CID 107121890) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
PubChem CID107121890
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC NameN-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
SMILESCC(C#N)CN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H11F2N3O3/c1-7(5-15)6-16(2)12(18)9-3-8(13)4-10(11(9)14)17(19)20/h3-4,7H,6H2,1-2H3
InChIKeyZFZLPYOZSQBDPO-UHFFFAOYSA-N
XLogP2.10
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
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-cyanopropyl)-4-fluoro-N-methyl-5-(methylamino)-2-nitrobenzamide
CID 62180327
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
2,5-difluoro-N-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 107121843
2,5-difluoro-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 107121826
N-(2-cyanopropyl)-5-(ethylamino)-N-methyl-2-nitrobenzamide
CID 62180143
N-(3,3-dimethylbutan-2-yl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121896
2,5-difluoro-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122086
2,5-difluoro-N-methyl-3-nitro-N-pent-4-enylbenzamide
CID 107122329
N-(1-cyclopropylethyl)-2,5-difluoro-N-methyl-3-nitrobenzamide
CID 107121820
2-amino-N-(2-cyanopropyl)-5-fluoro-N-methylpyridine-3-carboxamide
CID 114034956
2,5-difluoro-N-methyl-3-nitro-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107121992

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide (CID 107121890) is N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide is CC(C#N)CN(C)C(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
The InChIKey is ZFZLPYOZSQBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-7(5-15)6-16(2)12(18)9-3-8(13)4-10(11(9)14)17(19)20/h3-4,7H,6H2,1-2H3.
What are the key properties of N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide?
N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide has a molecular weight of 283.23 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-2,5-difluoro-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 107121890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).