1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole

C8H11N3O3 — CID 10012938

IUPAC1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole
SMILESCC1(C)OC1Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-8(2)6(14-8)5-10-4-3-9-7(10)11(12)13/h3-4,6H,5H2,1-2H3
InChIKeyNRWCTWHUZZELLT-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.97
Rot. Bonds3

About 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole

1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole (PubChem CID 10012938) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole.

Molecular Properties

Compound Name1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole
PubChem CID10012938
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole
SMILESCC1(C)OC1Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-8(2)6(14-8)5-10-4-3-9-7(10)11(12)13/h3-4,6H,5H2,1-2H3
InChIKeyNRWCTWHUZZELLT-UHFFFAOYSA-N
XLogP0.97
TPSA73.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.97
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-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole?
The IUPAC name of 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole (CID 10012938) is 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole.
What is the SMILES notation for 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole?
The canonical SMILES for 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole is CC1(C)OC1Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole?
The InChIKey is NRWCTWHUZZELLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-8(2)6(14-8)5-10-4-3-9-7(10)11(12)13/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole?
1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole has a molecular weight of 197.19 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyloxiran-2-yl)methyl]-2-nitroimidazole is sourced from PubChem (CID 10012938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).