8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

C11H16N4O3 — CID 55237799

IUPAC8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCn1cnc([N+](=O)[O-])c1N1C2CCC1CC(O)C2
InChIInChI=1S/C11H16N4O3/c1-13-6-12-10(15(17)18)11(13)14-7-2-3-8(14)5-9(16)4-7/h6-9,16H,2-5H2,1H3
InChIKeyXVFHSLGRQSZDLD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.82
Rot. Bonds2

About 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 55237799) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID55237799
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCn1cnc([N+](=O)[O-])c1N1C2CCC1CC(O)C2
InChIInChI=1S/C11H16N4O3/c1-13-6-12-10(15(17)18)11(13)14-7-2-3-8(14)5-9(16)4-7/h6-9,16H,2-5H2,1H3
InChIKeyXVFHSLGRQSZDLD-UHFFFAOYSA-N
XLogP0.82
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.82
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 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol (CID 55237799) is 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is Cn1cnc([N+](=O)[O-])c1N1C2CCC1CC(O)C2.
What is the InChIKey of 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is XVFHSLGRQSZDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-13-6-12-10(15(17)18)11(13)14-7-2-3-8(14)5-9(16)4-7/h6-9,16H,2-5H2,1H3.
What are the key properties of 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 252.27 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-5-nitroimidazol-4-yl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 55237799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).