3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

C9H8N4O — CID 130406686

IUPAC3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESO=c1cnn2c(c1)-c1nccn1CC2
InChIInChI=1S/C9H8N4O/c14-7-5-8-9-10-1-2-12(9)3-4-13(8)11-6-7/h1-2,5-6H,3-4H2
InChIKeyYGUCZXNJWOKNTF-UHFFFAOYSA-N
MW188.19 g/mol
LogP0.12
Rot. Bonds

About 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one

3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (PubChem CID 130406686) has the molecular formula C9H8N4O and a molecular weight of 188.19 g/mol. Its IUPAC name is 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.

Molecular Properties

Compound Name3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
PubChem CID130406686
Molecular FormulaC9H8N4O
Molecular Weight188.19 g/mol
Exact Mass188.07
IUPAC Name3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one
SMILESO=c1cnn2c(c1)-c1nccn1CC2
InChIInChI=1S/C9H8N4O/c14-7-5-8-9-10-1-2-12(9)3-4-13(8)11-6-7/h1-2,5-6H,3-4H2
InChIKeyYGUCZXNJWOKNTF-UHFFFAOYSA-N
XLogP0.12
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The IUPAC name of 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one (CID 130406686) is 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one.
What is the SMILES notation for 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The canonical SMILES for 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is O=c1cnn2c(c1)-c1nccn1CC2.
What is the InChIKey of 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
The InChIKey is YGUCZXNJWOKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O/c14-7-5-8-9-10-1-2-12(9)3-4-13(8)11-6-7/h1-2,5-6H,3-4H2.
What are the key properties of 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one?
3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one has a molecular weight of 188.19 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,10-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one is sourced from PubChem (CID 130406686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).