2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide

C9H12F2N4O4 — CID 14853153

IUPAC2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide
SMILESO=C(NCCCO)C(F)(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O4/c10-9(11,7(17)12-2-1-5-16)6-14-4-3-13-8(14)15(18)19/h3-4,16H,1-2,5-6H2,(H,12,17)
InChIKeyQPEPMKWCQVYBHL-UHFFFAOYSA-N
MW278.21 g/mol
LogP-0.07
Rot. Bonds7

About 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide

2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide (PubChem CID 14853153) has the molecular formula C9H12F2N4O4 and a molecular weight of 278.21 g/mol. Its IUPAC name is 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide
PubChem CID14853153
Molecular FormulaC9H12F2N4O4
Molecular Weight278.21 g/mol
Exact Mass278.08
IUPAC Name2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide
SMILESO=C(NCCCO)C(F)(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O4/c10-9(11,7(17)12-2-1-5-16)6-14-4-3-13-8(14)15(18)19/h3-4,16H,1-2,5-6H2,(H,12,17)
InChIKeyQPEPMKWCQVYBHL-UHFFFAOYSA-N
XLogP-0.07
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Etanidazole
CID 3276
2-(2-nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 389053
alpha,alpha-Difluoro-N-(2-hydroxyethyl)-2-nitro-1H-imidazole-1-propanamide
CID 366729
SR-4554
CID 9882197
SR 2530
CID 100010
N-(3-hydroxypropyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
CID 3489205
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide
CID 9993055
N-(3-fluoropropyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 5284659
2-Nitro-N-(3-(2-nitro-1H-imidazol-1-yl)propyl)-1H-imidazole-1-propanamide
CID 375692
1-(2-Fluoroethylamino)-3-(2-nitroimidazol-1-yl)propan-2-ol;hydrochloride;hydrofluoride
CID 45264752
Etanidazole monohydrate
CID 177367
2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide
CID 54156199

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide?
The IUPAC name of 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide (CID 14853153) is 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide?
The canonical SMILES for 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide is O=C(NCCCO)C(F)(F)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide?
The InChIKey is QPEPMKWCQVYBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O4/c10-9(11,7(17)12-2-1-5-16)6-14-4-3-13-8(14)15(18)19/h3-4,16H,1-2,5-6H2,(H,12,17).
What are the key properties of 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide?
2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide has a molecular weight of 278.21 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(3-hydroxypropyl)-3-(2-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 14853153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).