N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide

C12H11FN4O3 — CID 134157484

IUPACN-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide
SMILESCC(NC(=O)c1ncc([N+](=O)[O-])[nH]1)c1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3/c1-7(8-2-4-9(13)5-3-8)15-12(18)11-14-6-10(16-11)17(19)20/h2-7H,1H3,(H,14,16)(H,15,18)
InChIKeyVKRYMMDLHSLXBJ-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.95
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide

N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide (PubChem CID 134157484) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide
PubChem CID134157484
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide
SMILESCC(NC(=O)c1ncc([N+](=O)[O-])[nH]1)c1ccc(F)cc1
InChIInChI=1S/C12H11FN4O3/c1-7(8-2-4-9(13)5-3-8)15-12(18)11-14-6-10(16-11)17(19)20/h2-7H,1H3,(H,14,16)(H,15,18)
InChIKeyVKRYMMDLHSLXBJ-UHFFFAOYSA-N
XLogP1.95
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
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-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 27773338
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
2,5-dichloro-N-[1-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 114918156
2-N,6-N-bis[1-(4-fluorophenyl)ethyl]pyridine-2,6-dicarboxamide
CID 46430353
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 30548786
N-[1-(4-fluorophenyl)ethyl]-6-methoxypyridine-3-carboxamide
CID 134016008
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978
5-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitrobenzamide
CID 115681363
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
4-tert-butyl-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 95795806

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide (CID 134157484) is N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide is CC(NC(=O)c1ncc([N+](=O)[O-])[nH]1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide?
The InChIKey is VKRYMMDLHSLXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-7(8-2-4-9(13)5-3-8)15-12(18)11-14-6-10(16-11)17(19)20/h2-7H,1H3,(H,14,16)(H,15,18).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide has a molecular weight of 278.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 134157484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).