1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate

C12H16N2O5 — CID 3056911

IUPAC1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate
SMILESO.OCC(O)C(O)C(O)c1cnc2ccccc2n1
InChIInChI=1S/C12H14N2O4.H2O/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9;/h1-5,10-12,15-18H,6H2;1H2
InChIKeyPKXYFVIRFYZKDQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP-1.45
Rot. Bonds4

About 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate

1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate (PubChem CID 3056911) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate.

Molecular Properties

Compound Name1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate
PubChem CID3056911
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate
SMILESO.OCC(O)C(O)C(O)c1cnc2ccccc2n1
InChIInChI=1S/C12H14N2O4.H2O/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9;/h1-5,10-12,15-18H,6H2;1H2
InChIKeyPKXYFVIRFYZKDQ-UHFFFAOYSA-N
XLogP-1.45
TPSA138.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate?
The IUPAC name of 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate (CID 3056911) is 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate.
What is the SMILES notation for 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate?
The canonical SMILES for 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate is O.OCC(O)C(O)C(O)c1cnc2ccccc2n1.
What is the InChIKey of 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate?
The InChIKey is PKXYFVIRFYZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4.H2O/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9;/h1-5,10-12,15-18H,6H2;1H2.
What are the key properties of 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate?
1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate has a molecular weight of 268.27 g/mol, XLogP of -1.45, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-2-ylbutane-1,2,3,4-tetrol;hydrate is sourced from PubChem (CID 3056911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).