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

C9H15N5O2 — CID 94450680

IUPAC(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESC[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)CCN1
InChIInChI=1S/C9H15N5O2/c1-7-5-13(4-3-10-7)9-8(14(15)16)11-6-12(9)2/h6-7,10H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyJAADDEUETSZLSV-SSDOTTSWSA-N
MW225.25 g/mol
LogP0.13
Rot. Bonds2

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

(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine (PubChem CID 94450680) has the molecular formula C9H15N5O2 and a molecular weight of 225.25 g/mol. Its IUPAC name is (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine.

Molecular Properties

Compound Name(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
PubChem CID94450680
Molecular FormulaC9H15N5O2
Molecular Weight225.25 g/mol
Exact Mass225.12
IUPAC Name(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine
SMILESC[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)CCN1
InChIInChI=1S/C9H15N5O2/c1-7-5-13(4-3-10-7)9-8(14(15)16)11-6-12(9)2/h6-7,10H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyJAADDEUETSZLSV-SSDOTTSWSA-N
XLogP0.13
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The IUPAC name of (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine (CID 94450680) is (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine.
What is the SMILES notation for (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The canonical SMILES for (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine is C[C@@H]1CN(c2c([N+](=O)[O-])ncn2C)CCN1.
What is the InChIKey of (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
The InChIKey is JAADDEUETSZLSV-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15N5O2/c1-7-5-13(4-3-10-7)9-8(14(15)16)11-6-12(9)2/h6-7,10H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine?
(3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine has a molecular weight of 225.25 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-(3-methyl-5-nitroimidazol-4-yl)piperazine is sourced from PubChem (CID 94450680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).