6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene

C6H3N5O — CID 172677895

IUPAC6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene
SMILESc1nc2cn3cnnc3nc2o1
InChIInChI=1S/C6H3N5O/c1-4-5(12-3-7-4)9-6-10-8-2-11(1)6/h1-3H
InChIKeyIUGCXDXBVNOTGR-UHFFFAOYSA-N
MW161.12 g/mol
LogP0.27
Rot. Bonds

About 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene

6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene (PubChem CID 172677895) has the molecular formula C6H3N5O and a molecular weight of 161.12 g/mol. Its IUPAC name is 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene.

Molecular Properties

Compound Name6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene
PubChem CID172677895
Molecular FormulaC6H3N5O
Molecular Weight161.12 g/mol
Exact Mass161.03
IUPAC Name6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene
SMILESc1nc2cn3cnnc3nc2o1
InChIInChI=1S/C6H3N5O/c1-4-5(12-3-7-4)9-6-10-8-2-11(1)6/h1-3H
InChIKeyIUGCXDXBVNOTGR-UHFFFAOYSA-N
XLogP0.27
TPSA69.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
The IUPAC name of 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene (CID 172677895) is 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene.
What is the SMILES notation for 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
The canonical SMILES for 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene is c1nc2cn3cnnc3nc2o1.
What is the InChIKey of 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
The InChIKey is IUGCXDXBVNOTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O/c1-4-5(12-3-7-4)9-6-10-8-2-11(1)6/h1-3H.
What are the key properties of 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene?
6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene has a molecular weight of 161.12 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxa-1,4,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaene is sourced from PubChem (CID 172677895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).