1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

C11H18N6O2 — CID 66201823

IUPAC1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(C2CNC2)CC1
InChIInChI=1S/C11H18N6O2/c1-14-8-13-10(17(18)19)11(14)16-4-2-15(3-5-16)9-6-12-7-9/h8-9,12H,2-7H2,1H3
InChIKeyGNAXGBAYBBHZGR-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.58
Rot. Bonds3

About 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine

1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 66201823) has the molecular formula C11H18N6O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID66201823
Molecular FormulaC11H18N6O2
Molecular Weight266.30 g/mol
Exact Mass266.15
IUPAC Name1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(C2CNC2)CC1
InChIInChI=1S/C11H18N6O2/c1-14-8-13-10(17(18)19)11(14)16-4-2-15(3-5-16)9-6-12-7-9/h8-9,12H,2-7H2,1H3
InChIKeyGNAXGBAYBBHZGR-UHFFFAOYSA-N
XLogP-0.58
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.58
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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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 66201823) is 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is Cn1cnc([N+](=O)[O-])c1N1CCN(C2CNC2)CC1.
What is the InChIKey of 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is GNAXGBAYBBHZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O2/c1-14-8-13-10(17(18)19)11(14)16-4-2-15(3-5-16)9-6-12-7-9/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine?
1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 266.30 g/mol, XLogP of -0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 66201823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).