2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one

C17H14N4O4 — CID 10640726

IUPAC2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one
SMILESCn1nnc(-c2ccc3c(=O)c4cc(OCCO)ccc4oc3c2)n1
InChIInChI=1S/C17H14N4O4/c1-21-19-17(18-20-21)10-2-4-12-15(8-10)25-14-5-3-11(24-7-6-22)9-13(14)16(12)23/h2-5,8-9,22H,6-7H2,1H3
InChIKeyXPVDUMGPHBBYJF-UHFFFAOYSA-N
MW338.32 g/mol
LogP1.51
Rot. Bonds4

About 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one

2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one (PubChem CID 10640726) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one
PubChem CID10640726
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one
SMILESCn1nnc(-c2ccc3c(=O)c4cc(OCCO)ccc4oc3c2)n1
InChIInChI=1S/C17H14N4O4/c1-21-19-17(18-20-21)10-2-4-12-15(8-10)25-14-5-3-11(24-7-6-22)9-13(14)16(12)23/h2-5,8-9,22H,6-7H2,1H3
InChIKeyXPVDUMGPHBBYJF-UHFFFAOYSA-N
XLogP1.51
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one?
The IUPAC name of 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one (CID 10640726) is 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one.
What is the SMILES notation for 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one?
The canonical SMILES for 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one is Cn1nnc(-c2ccc3c(=O)c4cc(OCCO)ccc4oc3c2)n1.
What is the InChIKey of 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one?
The InChIKey is XPVDUMGPHBBYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-21-19-17(18-20-21)10-2-4-12-15(8-10)25-14-5-3-11(24-7-6-22)9-13(14)16(12)23/h2-5,8-9,22H,6-7H2,1H3.
What are the key properties of 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one?
2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one has a molecular weight of 338.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)-6-(2-methyltetrazol-5-yl)xanthen-9-one is sourced from PubChem (CID 10640726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).