(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol

C8H11N3O4 — CID 6438892

IUPAC(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol
SMILESO=[N+]([O-])c1nccn1COC/C=C/CO
InChIInChI=1S/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+
InChIKeyOGIXVTVGRBZYJM-OWOJBTEDSA-N
MW213.19 g/mol
LogP0.31
Rot. Bonds6

About (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol

(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol (PubChem CID 6438892) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol
PubChem CID6438892
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol
SMILESO=[N+]([O-])c1nccn1COC/C=C/CO
InChIInChI=1S/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+
InChIKeyOGIXVTVGRBZYJM-OWOJBTEDSA-N
XLogP0.31
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol?
The IUPAC name of (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol (CID 6438892) is (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol.
What is the SMILES notation for (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol?
The canonical SMILES for (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol is O=[N+]([O-])c1nccn1COC/C=C/CO.
What is the InChIKey of (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol?
The InChIKey is OGIXVTVGRBZYJM-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H11N3O4/c12-5-1-2-6-15-7-10-4-3-9-8(10)11(13)14/h1-4,12H,5-7H2/b2-1+.
What are the key properties of (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol?
(E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol has a molecular weight of 213.19 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-nitroimidazol-1-yl)methoxy]but-2-en-1-ol is sourced from PubChem (CID 6438892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).