2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

C9H9N3O4 — CID 141101165

IUPAC2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESO=[N+]([O-])C1NCCN1c1c(O)ccc2c1O2
InChIInChI=1S/C9H9N3O4/c13-5-1-2-6-8(16-6)7(5)11-4-3-10-9(11)12(14)15/h1-2,9-10,13H,3-4H2
InChIKeyUUHIZBQXBUODBW-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.47
Rot. Bonds2

About 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (PubChem CID 141101165) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.

Molecular Properties

Compound Name2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
PubChem CID141101165
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESO=[N+]([O-])C1NCCN1c1c(O)ccc2c1O2
InChIInChI=1S/C9H9N3O4/c13-5-1-2-6-8(16-6)7(5)11-4-3-10-9(11)12(14)15/h1-2,9-10,13H,3-4H2
InChIKeyUUHIZBQXBUODBW-UHFFFAOYSA-N
XLogP0.47
TPSA91.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.47
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 141499919
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2-(2-ethylpiperazin-1-yl)-5-nitrophenol
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4-[(2S)-aziridin-2-yl]-2-nitrophenol
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2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
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CID 119576802

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The IUPAC name of 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (CID 141101165) is 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.
What is the SMILES notation for 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The canonical SMILES for 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is O=[N+]([O-])C1NCCN1c1c(O)ccc2c1O2.
What is the InChIKey of 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The InChIKey is UUHIZBQXBUODBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c13-5-1-2-6-8(16-6)7(5)11-4-3-10-9(11)12(14)15/h1-2,9-10,13H,3-4H2.
What are the key properties of 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol has a molecular weight of 223.19 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroimidazolidin-1-yl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is sourced from PubChem (CID 141101165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).