N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

C10H13F3N4O5 — CID 19696750

IUPACN-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CC(O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O5/c11-10(12,13)7(19)5-15(3-4-18)8(20)6-16-2-1-14-9(16)17(21)22/h1-2,7,18-19H,3-6H2
InChIKeyIXICJTHRNJXZAR-UHFFFAOYSA-N
MW326.23 g/mol
LogP-0.46
Rot. Bonds7

About N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide

N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (PubChem CID 19696750) has the molecular formula C10H13F3N4O5 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
PubChem CID19696750
Molecular FormulaC10H13F3N4O5
Molecular Weight326.23 g/mol
Exact Mass326.08
IUPAC NameN-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
SMILESO=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CC(O)C(F)(F)F
InChIInChI=1S/C10H13F3N4O5/c11-10(12,13)7(19)5-15(3-4-18)8(20)6-16-2-1-14-9(16)17(21)22/h1-2,7,18-19H,3-6H2
InChIKeyIXICJTHRNJXZAR-UHFFFAOYSA-N
XLogP-0.46
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The IUPAC name of N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide (CID 19696750) is N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is O=C(Cn1ccnc1[N+](=O)[O-])N(CCO)CC(O)C(F)(F)F.
What is the InChIKey of N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
The InChIKey is IXICJTHRNJXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4O5/c11-10(12,13)7(19)5-15(3-4-18)8(20)6-16-2-1-14-9(16)17(21)22/h1-2,7,18-19H,3-6H2.
What are the key properties of N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide?
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide has a molecular weight of 326.23 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 19696750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).