3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one

C8H5N5O — CID 68658828

IUPAC3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one
SMILESO=c1[nH]nc2c3cccnc3ncn12
InChIInChI=1S/C8H5N5O/c14-8-12-11-7-5-2-1-3-9-6(5)10-4-13(7)8/h1-4H,(H,12,14)
InChIKeyAEZNWUWLJPNASH-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.03
Rot. Bonds

About 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one

3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one (PubChem CID 68658828) has the molecular formula C8H5N5O and a molecular weight of 187.16 g/mol. Its IUPAC name is 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one.

Molecular Properties

Compound Name3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one
PubChem CID68658828
Molecular FormulaC8H5N5O
Molecular Weight187.16 g/mol
Exact Mass187.05
IUPAC Name3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one
SMILESO=c1[nH]nc2c3cccnc3ncn12
InChIInChI=1S/C8H5N5O/c14-8-12-11-7-5-2-1-3-9-6(5)10-4-13(7)8/h1-4H,(H,12,14)
InChIKeyAEZNWUWLJPNASH-UHFFFAOYSA-N
XLogP-0.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one?
The IUPAC name of 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one (CID 68658828) is 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one.
What is the SMILES notation for 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one?
The canonical SMILES for 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one is O=c1[nH]nc2c3cccnc3ncn12.
What is the InChIKey of 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one?
The InChIKey is AEZNWUWLJPNASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O/c14-8-12-11-7-5-2-1-3-9-6(5)10-4-13(7)8/h1-4H,(H,12,14).
What are the key properties of 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one?
3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one has a molecular weight of 187.16 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,7,10,12-pentaen-5-one is sourced from PubChem (CID 68658828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).