3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile

C15H10ClN5O2 — CID 3233091

IUPAC3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C15H10ClN5O2/c16-10-3-1-4-11(7-10)23-15-19-8-12-14(20-15)21(6-2-5-17)13(22)9-18-12/h1,3-4,7-9H,2,6H2
InChIKeySSNVOWXHCUDMCF-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.55
Rot. Bonds4

About 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile

3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3233091) has the molecular formula C15H10ClN5O2 and a molecular weight of 327.73 g/mol. Its IUPAC name is 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile
PubChem CID3233091
Molecular FormulaC15H10ClN5O2
Molecular Weight327.73 g/mol
Exact Mass327.05
IUPAC Name3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile
SMILESN#CCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21
InChIInChI=1S/C15H10ClN5O2/c16-10-3-1-4-11(7-10)23-15-19-8-12-14(20-15)21(6-2-5-17)13(22)9-18-12/h1,3-4,7-9H,2,6H2
InChIKeySSNVOWXHCUDMCF-UHFFFAOYSA-N
XLogP2.55
TPSA93.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile (CID 3233091) is 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile is N#CCCn1c(=O)cnc2cnc(Oc3cccc(Cl)c3)nc21.
What is the InChIKey of 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is SSNVOWXHCUDMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN5O2/c16-10-3-1-4-11(7-10)23-15-19-8-12-14(20-15)21(6-2-5-17)13(22)9-18-12/h1,3-4,7-9H,2,6H2.
What are the key properties of 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile?
3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 327.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenoxy)-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3233091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).