2,6-dioxo-3,7-dihydropurine-8-carbonitrile

C6H3N5O2 — CID 152645473

IUPAC2,6-dioxo-3,7-dihydropurine-8-carbonitrile
SMILESN#Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H3N5O2/c7-1-2-8-3-4(9-2)10-6(13)11-5(3)12/h(H3,8,9,10,11,12,13)
InChIKeyZGLIREPRFCBLDI-UHFFFAOYSA-N
MW177.12 g/mol
LogP-1.19
Rot. Bonds

About 2,6-dioxo-3,7-dihydropurine-8-carbonitrile

2,6-dioxo-3,7-dihydropurine-8-carbonitrile (PubChem CID 152645473) has the molecular formula C6H3N5O2 and a molecular weight of 177.12 g/mol. Its IUPAC name is 2,6-dioxo-3,7-dihydropurine-8-carbonitrile.

Molecular Properties

Compound Name2,6-dioxo-3,7-dihydropurine-8-carbonitrile
PubChem CID152645473
Molecular FormulaC6H3N5O2
Molecular Weight177.12 g/mol
Exact Mass177.03
IUPAC Name2,6-dioxo-3,7-dihydropurine-8-carbonitrile
SMILESN#Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/C6H3N5O2/c7-1-2-8-3-4(9-2)10-6(13)11-5(3)12/h(H3,8,9,10,11,12,13)
InChIKeyZGLIREPRFCBLDI-UHFFFAOYSA-N
XLogP-1.19
TPSA118.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.12
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dioxo-3,7-dihydropurine-8-carbonitrile?
The IUPAC name of 2,6-dioxo-3,7-dihydropurine-8-carbonitrile (CID 152645473) is 2,6-dioxo-3,7-dihydropurine-8-carbonitrile.
What is the SMILES notation for 2,6-dioxo-3,7-dihydropurine-8-carbonitrile?
The canonical SMILES for 2,6-dioxo-3,7-dihydropurine-8-carbonitrile is N#Cc1nc2[nH]c(=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 2,6-dioxo-3,7-dihydropurine-8-carbonitrile?
The InChIKey is ZGLIREPRFCBLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O2/c7-1-2-8-3-4(9-2)10-6(13)11-5(3)12/h(H3,8,9,10,11,12,13).
What are the key properties of 2,6-dioxo-3,7-dihydropurine-8-carbonitrile?
2,6-dioxo-3,7-dihydropurine-8-carbonitrile has a molecular weight of 177.12 g/mol, XLogP of -1.19, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dioxo-3,7-dihydropurine-8-carbonitrile is sourced from PubChem (CID 152645473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).