2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol

C7H13N3O4 — CID 140968335

IUPAC2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol
SMILESCOCC1([N+](=O)[O-])NC=CN1CCO
InChIInChI=1S/C7H13N3O4/c1-14-6-7(10(12)13)8-2-3-9(7)4-5-11/h2-3,8,11H,4-6H2,1H3
InChIKeyHUPBBNBQQXDFJW-UHFFFAOYSA-N
MW203.20 g/mol
LogP-1.07
Rot. Bonds5

About 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol

2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol (PubChem CID 140968335) has the molecular formula C7H13N3O4 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol
PubChem CID140968335
Molecular FormulaC7H13N3O4
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol
SMILESCOCC1([N+](=O)[O-])NC=CN1CCO
InChIInChI=1S/C7H13N3O4/c1-14-6-7(10(12)13)8-2-3-9(7)4-5-11/h2-3,8,11H,4-6H2,1H3
InChIKeyHUPBBNBQQXDFJW-UHFFFAOYSA-N
XLogP-1.07
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 5-1.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol?
The IUPAC name of 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol (CID 140968335) is 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol.
What is the SMILES notation for 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol?
The canonical SMILES for 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol is COCC1([N+](=O)[O-])NC=CN1CCO.
What is the InChIKey of 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol?
The InChIKey is HUPBBNBQQXDFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O4/c1-14-6-7(10(12)13)8-2-3-9(7)4-5-11/h2-3,8,11H,4-6H2,1H3.
What are the key properties of 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol?
2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol has a molecular weight of 203.20 g/mol, XLogP of -1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethyl)-2-nitro-1H-imidazol-3-yl]ethanol is sourced from PubChem (CID 140968335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).