1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

C13H18N4O3 — CID 14373354

IUPAC1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1C2C3CCC(C3)C21
InChIInChI=1S/C13H18N4O3/c18-10(6-15-4-3-14-13(15)17(19)20)7-16-11-8-1-2-9(5-8)12(11)16/h3-4,8-12,18H,1-2,5-7H2
InChIKeyRJNNQBPRUXIJEV-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.63
Rot. Bonds5

About 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 14373354) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID14373354
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1C2C3CCC(C3)C21
InChIInChI=1S/C13H18N4O3/c18-10(6-15-4-3-14-13(15)17(19)20)7-16-11-8-1-2-9(5-8)12(11)16/h3-4,8-12,18H,1-2,5-7H2
InChIKeyRJNNQBPRUXIJEV-UHFFFAOYSA-N
XLogP0.63
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.63
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 14373354) is 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1nccn1CC(O)CN1C2C3CCC(C3)C21.
What is the InChIKey of 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is RJNNQBPRUXIJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c18-10(6-15-4-3-14-13(15)17(19)20)7-16-11-8-1-2-9(5-8)12(11)16/h3-4,8-12,18H,1-2,5-7H2.
What are the key properties of 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 278.31 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azatricyclo[3.2.1.02,4]octan-3-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 14373354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).