4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide

C12H10F2N4O3 — CID 64511500

IUPAC4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N4O3/c1-17(6-11-15-2-3-16-11)12(19)7-4-8(13)9(14)5-10(7)18(20)21/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHOWIJXWGPOENTG-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.87
Rot. Bonds4

About 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide

4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide (PubChem CID 64511500) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
PubChem CID64511500
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
SMILESCN(Cc1ncc[nH]1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N4O3/c1-17(6-11-15-2-3-16-11)12(19)7-4-8(13)9(14)5-10(7)18(20)21/h2-5H,6H2,1H3,(H,15,16)
InChIKeyHOWIJXWGPOENTG-UHFFFAOYSA-N
XLogP1.87
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.87
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

4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
4-bromo-2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 63940212
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115549162
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64517937
4,5-difluoro-N-(3-methoxypropyl)-N-methyl-2-nitrobenzamide
CID 63008756
2-fluoro-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-carboxamide
CID 63929110
2-amino-4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylbenzamide
CID 64510774
N-(1H-imidazol-2-ylmethyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 64511704
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
4-hydroxy-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylbenzamide
CID 113341404
2-hydroxy-N-(1H-imidazol-2-ylmethyl)-N,5-dimethylbenzamide
CID 63929949

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide (CID 64511500) is 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide is CN(Cc1ncc[nH]1)C(=O)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide?
The InChIKey is HOWIJXWGPOENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-17(6-11-15-2-3-16-11)12(19)7-4-8(13)9(14)5-10(7)18(20)21/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide?
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide has a molecular weight of 296.23 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 64511500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).