1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol

C12H13N3O4 — CID 23275096

IUPAC1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)COc1ccccc1
InChIInChI=1S/C12H13N3O4/c16-10(9-19-11-4-2-1-3-5-11)8-14-7-6-13-12(14)15(17)18/h1-7,10,16H,8-9H2
InChIKeyHKGWMJYYTLOPLZ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.23
Rot. Bonds6

About 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol

1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol (PubChem CID 23275096) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
PubChem CID23275096
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol
SMILESO=[N+]([O-])c1nccn1CC(O)COc1ccccc1
InChIInChI=1S/C12H13N3O4/c16-10(9-19-11-4-2-1-3-5-11)8-14-7-6-13-12(14)15(17)18/h1-7,10,16H,8-9H2
InChIKeyHKGWMJYYTLOPLZ-UHFFFAOYSA-N
XLogP1.23
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol?
The IUPAC name of 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol (CID 23275096) is 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol?
The canonical SMILES for 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol is O=[N+]([O-])c1nccn1CC(O)COc1ccccc1.
What is the InChIKey of 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol?
The InChIKey is HKGWMJYYTLOPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10(9-19-11-4-2-1-3-5-11)8-14-7-6-13-12(14)15(17)18/h1-7,10,16H,8-9H2.
What are the key properties of 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol?
1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol has a molecular weight of 263.25 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroimidazol-1-yl)-3-phenoxypropan-2-ol is sourced from PubChem (CID 23275096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).