1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide

C8H12N4O3 — CID 88831186

IUPAC1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide
SMILESCC(C)[N+]([O-])=Cc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C8H12N4O3/c1-6(2)11(13)5-7-4-9-8(10(7)3)12(14)15/h4-6H,1-3H3
InChIKeyZASNEWOMWWTXGJ-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.67
Rot. Bonds3

About 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide

1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide (PubChem CID 88831186) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide.

Molecular Properties

Compound Name1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide
PubChem CID88831186
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide
SMILESCC(C)[N+]([O-])=Cc1cnc([N+](=O)[O-])n1C
InChIInChI=1S/C8H12N4O3/c1-6(2)11(13)5-7-4-9-8(10(7)3)12(14)15/h4-6H,1-3H3
InChIKeyZASNEWOMWWTXGJ-UHFFFAOYSA-N
XLogP0.67
TPSA87.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-1-(3-methyl-2-nitroimidazol-4-yl)methanimine oxide
CID 88831192
5-(butan-2-yloxymethyl)-1-methyl-2-nitroimidazole
CID 129031728
dideuterio-(3-methyl-2-nitroimidazol-4-yl)methanol
CID 162678903
6-chloro-N-[(3-methyl-2-nitroimidazol-4-yl)methylideneamino]pyridazin-3-amine
CID 88827553
4-(dimethylamino)-N-[(E)-(3-methyl-2-nitroimidazol-4-yl)methylideneamino]benzamide
CID 54611083
5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
CID 147867083
5-(3,4-dichlorophenyl)-1H-imidazol-2-amine;3-methyl-2-nitroimidazole-4-carbaldehyde
CID 88837370
cyclopropane;5-(methoxymethyl)-1-methyl-2-nitroimidazole;1-methylaziridine
CID 145219668
3-bromo-1-[(3-methyl-2-nitroimidazol-4-yl)methyl]-1,2,4-triazole
CID 165113642
[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
CID 54510397
2-bromo-N-[(2-bromoethylamino)-[(1S)-1-(3-methyl-2-nitroimidazol-4-yl)ethoxy]phosphoryl]ethanamine
CID 143387249
1-but-3-en-2-yl-3-nitro-1,2,4-triazole
CID 130702347

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide?
The IUPAC name of 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide (CID 88831186) is 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide.
What is the SMILES notation for 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide?
The canonical SMILES for 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide is CC(C)[N+]([O-])=Cc1cnc([N+](=O)[O-])n1C.
What is the InChIKey of 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide?
The InChIKey is ZASNEWOMWWTXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-6(2)11(13)5-7-4-9-8(10(7)3)12(14)15/h4-6H,1-3H3.
What are the key properties of 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide?
1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide has a molecular weight of 212.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitroimidazol-4-yl)-N-propan-2-ylmethanimine oxide is sourced from PubChem (CID 88831186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).