1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

C12H18N4O3 — CID 14373345

IUPAC1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1C2CCCCC21
InChIInChI=1S/C12H18N4O3/c17-9(7-14-6-5-13-12(14)16(18)19)8-15-10-3-1-2-4-11(10)15/h5-6,9-11,17H,1-4,7-8H2
InChIKeyPYFVVJHOMNLKIO-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.78
Rot. Bonds5

About 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol

1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (PubChem CID 14373345) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
PubChem CID14373345
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)CN1C2CCCCC21
InChIInChI=1S/C12H18N4O3/c17-9(7-14-6-5-13-12(14)16(18)19)8-15-10-3-1-2-4-11(10)15/h5-6,9-11,17H,1-4,7-8H2
InChIKeyPYFVVJHOMNLKIO-UHFFFAOYSA-N
XLogP0.78
TPSA84.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.78
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-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol (CID 14373345) is 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is O=[N+]([O-])c1nccn1CC(O)CN1C2CCCCC21.
What is the InChIKey of 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is PYFVVJHOMNLKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-9(7-14-6-5-13-12(14)16(18)19)8-15-10-3-1-2-4-11(10)15/h5-6,9-11,17H,1-4,7-8H2.
What are the key properties of 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol?
1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 266.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-azabicyclo[4.1.0]heptan-7-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 14373345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).