1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine

C13H21N5O3 — CID 37101100

IUPAC1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C13H21N5O3/c1-15-10-14-12(18(19)20)13(15)17-6-4-16(5-7-17)9-11-3-2-8-21-11/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyMGGPRHOSNUZXGH-LLVKDONJSA-N
MW295.34 g/mol
LogP0.63
Rot. Bonds4

About 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine

1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine (PubChem CID 37101100) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine
PubChem CID37101100
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine
SMILESCn1cnc([N+](=O)[O-])c1N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C13H21N5O3/c1-15-10-14-12(18(19)20)13(15)17-6-4-16(5-7-17)9-11-3-2-8-21-11/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyMGGPRHOSNUZXGH-LLVKDONJSA-N
XLogP0.63
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.63
H-Bond Donors ≤ 50
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-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine?
The IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine (CID 37101100) is 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine.
What is the SMILES notation for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine?
The canonical SMILES for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine is Cn1cnc([N+](=O)[O-])c1N1CCN(C[C@H]2CCCO2)CC1.
What is the InChIKey of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine?
The InChIKey is MGGPRHOSNUZXGH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-15-10-14-12(18(19)20)13(15)17-6-4-16(5-7-17)9-11-3-2-8-21-11/h10-11H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine?
1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine has a molecular weight of 295.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitroimidazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]piperazine is sourced from PubChem (CID 37101100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).