1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole

C7H9N3O3 — CID 10397458

IUPAC1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole
SMILESCC1(Cn2ccnc2[N+](=O)[O-])CO1
InChIInChI=1S/C7H9N3O3/c1-7(5-13-7)4-9-3-2-8-6(9)10(11)12/h2-3H,4-5H2,1H3
InChIKeyJUBVPVOHVJMNRG-UHFFFAOYSA-N
MW183.17 g/mol
LogP0.58
Rot. Bonds3

About 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole

1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole (PubChem CID 10397458) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole.

Molecular Properties

Compound Name1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole
PubChem CID10397458
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole
SMILESCC1(Cn2ccnc2[N+](=O)[O-])CO1
InChIInChI=1S/C7H9N3O3/c1-7(5-13-7)4-9-3-2-8-6(9)10(11)12/h2-3H,4-5H2,1H3
InChIKeyJUBVPVOHVJMNRG-UHFFFAOYSA-N
XLogP0.58
TPSA73.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole?
The IUPAC name of 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole (CID 10397458) is 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole.
What is the SMILES notation for 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole?
The canonical SMILES for 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole is CC1(Cn2ccnc2[N+](=O)[O-])CO1.
What is the InChIKey of 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole?
The InChIKey is JUBVPVOHVJMNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c1-7(5-13-7)4-9-3-2-8-6(9)10(11)12/h2-3H,4-5H2,1H3.
What are the key properties of 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole?
1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole has a molecular weight of 183.17 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyloxiran-2-yl)methyl]-2-nitroimidazole is sourced from PubChem (CID 10397458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).