5-nitro-1H-imidazole;propan-1-ol

C6H11N3O3 — CID 174889117

IUPAC5-nitro-1H-imidazole;propan-1-ol
SMILESCCCO.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C3H3N3O2.C3H8O/c7-6(8)3-1-4-2-5-3;1-2-3-4/h1-2H,(H,4,5);4H,2-3H2,1H3
InChIKeyHUMZPDQTTZUJOE-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.71
Rot. Bonds2

About 5-nitro-1H-imidazole;propan-1-ol

5-nitro-1H-imidazole;propan-1-ol (PubChem CID 174889117) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is 5-nitro-1H-imidazole;propan-1-ol.

Molecular Properties

Compound Name5-nitro-1H-imidazole;propan-1-ol
PubChem CID174889117
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Name5-nitro-1H-imidazole;propan-1-ol
SMILESCCCO.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C3H3N3O2.C3H8O/c7-6(8)3-1-4-2-5-3;1-2-3-4/h1-2H,(H,4,5);4H,2-3H2,1H3
InChIKeyHUMZPDQTTZUJOE-UHFFFAOYSA-N
XLogP0.71
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-nitro-1H-imidazole;propan-1-ol?
The IUPAC name of 5-nitro-1H-imidazole;propan-1-ol (CID 174889117) is 5-nitro-1H-imidazole;propan-1-ol.
What is the SMILES notation for 5-nitro-1H-imidazole;propan-1-ol?
The canonical SMILES for 5-nitro-1H-imidazole;propan-1-ol is CCCO.O=[N+]([O-])c1cnc[nH]1.
What is the InChIKey of 5-nitro-1H-imidazole;propan-1-ol?
The InChIKey is HUMZPDQTTZUJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2.C3H8O/c7-6(8)3-1-4-2-5-3;1-2-3-4/h1-2H,(H,4,5);4H,2-3H2,1H3.
What are the key properties of 5-nitro-1H-imidazole;propan-1-ol?
5-nitro-1H-imidazole;propan-1-ol has a molecular weight of 173.17 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-imidazole;propan-1-ol is sourced from PubChem (CID 174889117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).