1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine

C12H20N6O2 — CID 103555034

IUPAC1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine
SMILESCc1nc([N+](=O)[O-])c(N2CC(N3CCNCC3)C2)n1C
InChIInChI=1S/C12H20N6O2/c1-9-14-11(18(19)20)12(15(9)2)17-7-10(8-17)16-5-3-13-4-6-16/h10,13H,3-8H2,1-2H3
InChIKeyLYLLFWMOZDZURE-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.27
Rot. Bonds3

About 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine

1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine (PubChem CID 103555034) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine.

Molecular Properties

Compound Name1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine
PubChem CID103555034
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine
SMILESCc1nc([N+](=O)[O-])c(N2CC(N3CCNCC3)C2)n1C
InChIInChI=1S/C12H20N6O2/c1-9-14-11(18(19)20)12(15(9)2)17-7-10(8-17)16-5-3-13-4-6-16/h10,13H,3-8H2,1-2H3
InChIKeyLYLLFWMOZDZURE-UHFFFAOYSA-N
XLogP-0.27
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
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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Related Compounds

1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-methylpyrrolidin-3-amine
CID 103577754
[4-(2,3-dimethyl-5-nitroimidazol-4-yl)morpholin-2-yl]methanol
CID 113251748
[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-3-methylpyrrolidin-2-yl]methanol
CID 103555147
5-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 103555039
1-[1-(3-methyl-5-nitrophenyl)azetidin-3-yl]piperazine
CID 115981532
1-[1-(4-nitrophenyl)azetidin-3-yl]piperazine
CID 66195237
4-(2,3-dimethyl-5-nitroimidazol-4-yl)oxypiperidine
CID 103555198
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
CID 103554602
[1-(2,3-dimethyl-5-nitroimidazol-4-yl)-6-methylpiperidin-3-yl]methanamine
CID 103555008
3-amino-1-(2,3-dimethyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325464
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 103554699
4,5-dimethyl-2-(3-piperazin-1-ylazetidin-1-yl)-1,3-thiazole
CID 66196014

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine?
The IUPAC name of 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine (CID 103555034) is 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine.
What is the SMILES notation for 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine?
The canonical SMILES for 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine is Cc1nc([N+](=O)[O-])c(N2CC(N3CCNCC3)C2)n1C.
What is the InChIKey of 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine?
The InChIKey is LYLLFWMOZDZURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-9-14-11(18(19)20)12(15(9)2)17-7-10(8-17)16-5-3-13-4-6-16/h10,13H,3-8H2,1-2H3.
What are the key properties of 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine?
1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine has a molecular weight of 280.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine is sourced from PubChem (CID 103555034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).