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

C9H12F2N4O4 — CID 54156199

IUPAC2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide
SMILESCOCCNC(=O)C(F)(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O4/c1-19-5-3-12-7(16)9(10,11)6-14-4-2-13-8(14)15(17)18/h2,4H,3,5-6H2,1H3,(H,12,16)
InChIKeyOLFKOUGOQFVREY-UHFFFAOYSA-N
MW278.21 g/mol
LogP0.19
Rot. Bonds7

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

2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide (PubChem CID 54156199) has the molecular formula C9H12F2N4O4 and a molecular weight of 278.21 g/mol. Its IUPAC name is 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide
PubChem CID54156199
Molecular FormulaC9H12F2N4O4
Molecular Weight278.21 g/mol
Exact Mass278.08
IUPAC Name2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide
SMILESCOCCNC(=O)C(F)(F)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O4/c1-19-5-3-12-7(16)9(10,11)6-14-4-2-13-8(14)15(17)18/h2,4H,3,5-6H2,1H3,(H,12,16)
InChIKeyOLFKOUGOQFVREY-UHFFFAOYSA-N
XLogP0.19
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 50.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide?
The IUPAC name of 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide (CID 54156199) is 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide.
What is the SMILES notation for 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide?
The canonical SMILES for 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide is COCCNC(=O)C(F)(F)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide?
The InChIKey is OLFKOUGOQFVREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O4/c1-19-5-3-12-7(16)9(10,11)6-14-4-2-13-8(14)15(17)18/h2,4H,3,5-6H2,1H3,(H,12,16).
What are the key properties of 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide?
2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide has a molecular weight of 278.21 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(2-methoxyethyl)-3-(2-nitroimidazol-1-yl)propanamide is sourced from PubChem (CID 54156199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).