N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide

C9H12F2N4O4 — CID 90071753

IUPACN-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide
SMILESCC(F)(F)CNC(=O)Cn1cnc([N+](=O)[O-])c1CO
InChIInChI=1S/C9H12F2N4O4/c1-9(10,11)4-12-7(17)2-14-5-13-8(15(18)19)6(14)3-16/h5,16H,2-4H2,1H3,(H,12,17)
InChIKeyALXBCWAVZBDVRZ-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.05
Rot. Bonds6

About N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide

N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide (PubChem CID 90071753) has the molecular formula C9H12F2N4O4 and a molecular weight of 278.22 g/mol. Its IUPAC name is N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide
PubChem CID90071753
Molecular FormulaC9H12F2N4O4
Molecular Weight278.22 g/mol
Exact Mass278.08
IUPAC NameN-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide
SMILESCC(F)(F)CNC(=O)Cn1cnc([N+](=O)[O-])c1CO
InChIInChI=1S/C9H12F2N4O4/c1-9(10,11)4-12-7(17)2-14-5-13-8(15(18)19)6(14)3-16/h5,16H,2-4H2,1H3,(H,12,17)
InChIKeyALXBCWAVZBDVRZ-UHFFFAOYSA-N
XLogP0.05
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide?
The IUPAC name of N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide (CID 90071753) is N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide.
What is the SMILES notation for N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide?
The canonical SMILES for N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide is CC(F)(F)CNC(=O)Cn1cnc([N+](=O)[O-])c1CO.
What is the InChIKey of N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide?
The InChIKey is ALXBCWAVZBDVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O4/c1-9(10,11)4-12-7(17)2-14-5-13-8(15(18)19)6(14)3-16/h5,16H,2-4H2,1H3,(H,12,17).
What are the key properties of N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide?
N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide has a molecular weight of 278.22 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoropropyl)-2-[5-(hydroxymethyl)-4-nitroimidazol-1-yl]acetamide is sourced from PubChem (CID 90071753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).