2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C10H8N2O — CID 3041095

IUPAC2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESO=C1NCc2c[nH]c3cccc1c23
InChIInChI=1S/C10H8N2O/c13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10/h1-4,11H,5H2,(H,12,13)
InChIKeyPYLXNOZFJZQGBX-UHFFFAOYSA-N
MW172.19 g/mol
LogP1.41
Rot. Bonds

About 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 3041095) has the molecular formula C10H8N2O and a molecular weight of 172.19 g/mol. Its IUPAC name is 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID3041095
Molecular FormulaC10H8N2O
Molecular Weight172.19 g/mol
Exact Mass172.06
IUPAC Name2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESO=C1NCc2c[nH]c3cccc1c23
InChIInChI=1S/C10H8N2O/c13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10/h1-4,11H,5H2,(H,12,13)
InChIKeyPYLXNOZFJZQGBX-UHFFFAOYSA-N
XLogP1.41
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 3041095) is 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.
What is the SMILES notation for 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is O=C1NCc2c[nH]c3cccc1c23.
What is the InChIKey of 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is PYLXNOZFJZQGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O/c13-10-7-2-1-3-8-9(7)6(4-11-8)5-12-10/h1-4,11H,5H2,(H,12,13).
What are the key properties of 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 172.19 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 3041095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).