N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide

C9H12F2N4O4 — CID 104862779

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)NCC(F)(F)CO
InChIInChI=1S/C9H12F2N4O4/c10-9(11,5-16)4-12-8(17)1-2-14-3-7(13-6-14)15(18)19/h3,6,16H,1-2,4-5H2,(H,12,17)
InChIKeyGUPGPQCGEKZFIA-UHFFFAOYSA-N
MW278.21 g/mol
LogP-0.07
Rot. Bonds7

About N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide

N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide (PubChem CID 104862779) has the molecular formula C9H12F2N4O4 and a molecular weight of 278.21 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide
PubChem CID104862779
Molecular FormulaC9H12F2N4O4
Molecular Weight278.21 g/mol
Exact Mass278.08
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide
SMILESO=C(CCn1cnc([N+](=O)[O-])c1)NCC(F)(F)CO
InChIInChI=1S/C9H12F2N4O4/c10-9(11,5-16)4-12-8(17)1-2-14-3-7(13-6-14)15(18)19/h3,6,16H,1-2,4-5H2,(H,12,17)
InChIKeyGUPGPQCGEKZFIA-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide (CID 104862779) is N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide is O=C(CCn1cnc([N+](=O)[O-])c1)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide?
The InChIKey is GUPGPQCGEKZFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O4/c10-9(11,5-16)4-12-8(17)1-2-14-3-7(13-6-14)15(18)19/h3,6,16H,1-2,4-5H2,(H,12,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide?
N-(2,2-difluoro-3-hydroxypropyl)-3-(4-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 N-(2,2-difluoro-3-hydroxypropyl)-3-(4-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 104862779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).