3-(2-nitroimidazol-1-yl)propane-1,2-diol

C6H9N3O4 — CID 26106

IUPAC3-(2-nitroimidazol-1-yl)propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1CC(O)CO
InChIInChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2
InChIKeyNUGLIYXAARVRPQ-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.86
Rot. Bonds4

About 3-(2-nitroimidazol-1-yl)propane-1,2-diol

3-(2-nitroimidazol-1-yl)propane-1,2-diol (PubChem CID 26106) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 3-(2-nitroimidazol-1-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-(2-nitroimidazol-1-yl)propane-1,2-diol
PubChem CID26106
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name3-(2-nitroimidazol-1-yl)propane-1,2-diol
SMILESO=[N+]([O-])c1nccn1CC(O)CO
InChIInChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2
InChIKeyNUGLIYXAARVRPQ-UHFFFAOYSA-N
XLogP-0.86
TPSA101.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitroimidazol-1-yl)propane-1,2-diol?
The IUPAC name of 3-(2-nitroimidazol-1-yl)propane-1,2-diol (CID 26106) is 3-(2-nitroimidazol-1-yl)propane-1,2-diol.
What is the SMILES notation for 3-(2-nitroimidazol-1-yl)propane-1,2-diol?
The canonical SMILES for 3-(2-nitroimidazol-1-yl)propane-1,2-diol is O=[N+]([O-])c1nccn1CC(O)CO.
What is the InChIKey of 3-(2-nitroimidazol-1-yl)propane-1,2-diol?
The InChIKey is NUGLIYXAARVRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c10-4-5(11)3-8-2-1-7-6(8)9(12)13/h1-2,5,10-11H,3-4H2.
What are the key properties of 3-(2-nitroimidazol-1-yl)propane-1,2-diol?
3-(2-nitroimidazol-1-yl)propane-1,2-diol has a molecular weight of 187.16 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitroimidazol-1-yl)propane-1,2-diol is sourced from PubChem (CID 26106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).