1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C8H9N5O — CID 130467015

IUPAC1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESO=c1c2nncn2nc2n1CCCC2
InChIInChI=1S/C8H9N5O/c14-8-7-10-9-5-13(7)11-6-3-1-2-4-12(6)8/h5H,1-4H2
InChIKeyLNZBBBBRERLIPQ-UHFFFAOYSA-N
MW191.19 g/mol
LogP-0.38
Rot. Bonds

About 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 130467015) has the molecular formula C8H9N5O and a molecular weight of 191.19 g/mol. Its IUPAC name is 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID130467015
Molecular FormulaC8H9N5O
Molecular Weight191.19 g/mol
Exact Mass191.08
IUPAC Name1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESO=c1c2nncn2nc2n1CCCC2
InChIInChI=1S/C8H9N5O/c14-8-7-10-9-5-13(7)11-6-3-1-2-4-12(6)8/h5H,1-4H2
InChIKeyLNZBBBBRERLIPQ-UHFFFAOYSA-N
XLogP-0.38
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 130467015) is 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is O=c1c2nncn2nc2n1CCCC2.
What is the InChIKey of 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is LNZBBBBRERLIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O/c14-8-7-10-9-5-13(7)11-6-3-1-2-4-12(6)8/h5H,1-4H2.
What are the key properties of 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 191.19 g/mol, XLogP of -0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5,7,8-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 130467015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).