2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol

C7H11N3O3 — CID 598402

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol
SMILESCn1c([N+](=O)[O-])cnc1C(C)(C)O
InChIInChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3
InChIKeyDTHPMNDYKOSVFR-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.56
Rot. Bonds2

About 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol

2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol (PubChem CID 598402) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol
PubChem CID598402
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol
SMILESCn1c([N+](=O)[O-])cnc1C(C)(C)O
InChIInChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3
InChIKeyDTHPMNDYKOSVFR-UHFFFAOYSA-N
XLogP0.56
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol (CID 598402) is 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol is Cn1c([N+](=O)[O-])cnc1C(C)(C)O.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol?
The InChIKey is DTHPMNDYKOSVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol?
2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol has a molecular weight of 185.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol is sourced from PubChem (CID 598402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).