2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile

C15H13N5O2 — CID 70491024

IUPAC2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile
SMILESCCOc1cc(OCC#N)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C15H13N5O2/c1-2-21-13-7-10(22-6-5-16)3-4-11(13)14-19-12-8-17-9-18-15(12)20-14/h3-4,7-9H,2,6H2,1H3,(H,17,18,19,20)
InChIKeySUTQGGNXSDHSHJ-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.32
Rot. Bonds5

About 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile

2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile (PubChem CID 70491024) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile
PubChem CID70491024
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile
SMILESCCOc1cc(OCC#N)ccc1-c1nc2ncncc2[nH]1
InChIInChI=1S/C15H13N5O2/c1-2-21-13-7-10(22-6-5-16)3-4-11(13)14-19-12-8-17-9-18-15(12)20-14/h3-4,7-9H,2,6H2,1H3,(H,17,18,19,20)
InChIKeySUTQGGNXSDHSHJ-UHFFFAOYSA-N
XLogP2.32
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile (CID 70491024) is 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile is CCOc1cc(OCC#N)ccc1-c1nc2ncncc2[nH]1.
What is the InChIKey of 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile?
The InChIKey is SUTQGGNXSDHSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-2-21-13-7-10(22-6-5-16)3-4-11(13)14-19-12-8-17-9-18-15(12)20-14/h3-4,7-9H,2,6H2,1H3,(H,17,18,19,20).
What are the key properties of 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile?
2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile has a molecular weight of 295.30 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-(7H-purin-8-yl)phenoxy]acetonitrile is sourced from PubChem (CID 70491024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).