2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene

C16H17N3O3 — CID 134326780

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
SMILESCc1ncc([N+](=O)[O-])n1CCO.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C6H9N3O3/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-8H;4,10H,2-3H2,1H3
InChIKeyASZRUOZSQUJBAZ-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.93
Rot. Bonds3

About 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene

2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene (PubChem CID 134326780) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
PubChem CID134326780
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
SMILESCc1ncc([N+](=O)[O-])n1CCO.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C6H9N3O3/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-8H;4,10H,2-3H2,1H3
InChIKeyASZRUOZSQUJBAZ-UHFFFAOYSA-N
XLogP2.93
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.93
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene (CID 134326780) is 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene is Cc1ncc([N+](=O)[O-])n1CCO.c1ccc2ccccc2c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene?
The InChIKey is ASZRUOZSQUJBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C6H9N3O3/c1-2-6-10-8-4-3-7-9(10)5-1;1-5-7-4-6(9(11)12)8(5)2-3-10/h1-8H;4,10H,2-3H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene?
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene has a molecular weight of 299.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene is sourced from PubChem (CID 134326780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).