quinoxalin-2-ylmethanediol

C9H8N2O2 — CID 57297341

IUPACquinoxalin-2-ylmethanediol
SMILESOC(O)c1cnc2ccccc2n1
InChIInChI=1S/C9H8N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5,9,12-13H
InChIKeyHTDGOFUQHFBUQJ-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.61
Rot. Bonds1

About quinoxalin-2-ylmethanediol

quinoxalin-2-ylmethanediol (PubChem CID 57297341) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is quinoxalin-2-ylmethanediol.

Molecular Properties

Compound Namequinoxalin-2-ylmethanediol
PubChem CID57297341
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Namequinoxalin-2-ylmethanediol
SMILESOC(O)c1cnc2ccccc2n1
InChIInChI=1S/C9H8N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5,9,12-13H
InChIKeyHTDGOFUQHFBUQJ-UHFFFAOYSA-N
XLogP0.61
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Quinalphos
CID 26124
Quinoxaline-2-carboxylic acid
CID 96695
2-Methylquinoxaline
CID 23686
Quinoxalin-2-ylmethanol
CID 905614
1-(2-Quinoxalinyl)-1,2,3,4-butanetetrol
CID 260008
3-Quinoxalin-2-yl-acrylic acid
CID 1549954
Quinoxaline-2-carbaldehyde oxime
CID 135645583
2-Ethylquinoxaline
CID 12361187
Quinalphos-methyl
CID 202963
Quinoxalin-6-ylboronic acid
CID 45073596
2,3-Quinoxalinedimethanol
CID 81515
2-Methoxyquinoxaline
CID 292499

Frequently Asked Questions

What is the IUPAC name of quinoxalin-2-ylmethanediol?
The IUPAC name of quinoxalin-2-ylmethanediol (CID 57297341) is quinoxalin-2-ylmethanediol.
What is the SMILES notation for quinoxalin-2-ylmethanediol?
The canonical SMILES for quinoxalin-2-ylmethanediol is OC(O)c1cnc2ccccc2n1.
What is the InChIKey of quinoxalin-2-ylmethanediol?
The InChIKey is HTDGOFUQHFBUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5,9,12-13H.
What are the key properties of quinoxalin-2-ylmethanediol?
quinoxalin-2-ylmethanediol has a molecular weight of 176.18 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinoxalin-2-ylmethanediol is sourced from PubChem (CID 57297341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).