2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

C9H11F5N4O3 — CID 90071801

IUPAC2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESCC1NC=C([N+](=O)[O-])N1CC(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5N4O3/c1-5-15-2-7(18(20)21)17(5)3-6(19)16-4-8(10,11)9(12,13)14/h2,5,15H,3-4H2,1H3,(H,16,19)
InChIKeyXPSPWLHAKVNRQQ-UHFFFAOYSA-N
MW318.20 g/mol
LogP0.63
Rot. Bonds5

About 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide

2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (PubChem CID 90071801) has the molecular formula C9H11F5N4O3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.

Molecular Properties

Compound Name2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
PubChem CID90071801
Molecular FormulaC9H11F5N4O3
Molecular Weight318.20 g/mol
Exact Mass318.08
IUPAC Name2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
SMILESCC1NC=C([N+](=O)[O-])N1CC(=O)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5N4O3/c1-5-15-2-7(18(20)21)17(5)3-6(19)16-4-8(10,11)9(12,13)14/h2,5,15H,3-4H2,1H3,(H,16,19)
InChIKeyXPSPWLHAKVNRQQ-UHFFFAOYSA-N
XLogP0.63
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-nitropyrrol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 90021817
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
CID 112500504
2-[3-(fluoromethyl)-2-nitropyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 90074031
[(E)-3-hydrazinyl-3-nitro-2-[[2-oxo-2-(2,2,3,3,3-pentafluoropropylamino)ethyl]amino]prop-2-enyl] methanesulfonate
CID 162594406
2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8593706
5-oxo-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 62874671
N-(2-amino-2-ethylbutyl)-2-(5-nitro-2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 119643273
N-(2-hydroxy-2-methylbutyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 65110193
N-(2-ethyl-2-hydroxybutyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 65114080
2-(3-methyl-4-nitrophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 31880526
4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 8869434
N-(2-amino-2-ethylbutyl)-2-(2-methyl-4-nitroimidazol-1-yl)acetamide
CID 119641118

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The IUPAC name of 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide (CID 90071801) is 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide.
What is the SMILES notation for 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The canonical SMILES for 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is CC1NC=C([N+](=O)[O-])N1CC(=O)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
The InChIKey is XPSPWLHAKVNRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5N4O3/c1-5-15-2-7(18(20)21)17(5)3-6(19)16-4-8(10,11)9(12,13)14/h2,5,15H,3-4H2,1H3,(H,16,19).
What are the key properties of 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide?
2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide has a molecular weight of 318.20 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitro-1,2-dihydroimidazol-3-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide is sourced from PubChem (CID 90071801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).