4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene

C9H13N3O — CID 63034207

IUPAC4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene
SMILESC1Cn2c(nc3c2COCC3)CN1
InChIInChI=1S/C9H13N3O/c1-4-13-6-8-7(1)11-9-5-10-2-3-12(8)9/h10H,1-6H2
InChIKeyBSGSMTLOYIADAZ-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.06
Rot. Bonds

About 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene

4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene (PubChem CID 63034207) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene.

Molecular Properties

Compound Name4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene
PubChem CID63034207
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene
SMILESC1Cn2c(nc3c2COCC3)CN1
InChIInChI=1S/C9H13N3O/c1-4-13-6-8-7(1)11-9-5-10-2-3-12(8)9/h10H,1-6H2
InChIKeyBSGSMTLOYIADAZ-UHFFFAOYSA-N
XLogP0.06
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene?
The IUPAC name of 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene (CID 63034207) is 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene.
What is the SMILES notation for 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene?
The canonical SMILES for 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene is C1Cn2c(nc3c2COCC3)CN1.
What is the InChIKey of 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene?
The InChIKey is BSGSMTLOYIADAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-4-13-6-8-7(1)11-9-5-10-2-3-12(8)9/h10H,1-6H2.
What are the key properties of 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene?
4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene has a molecular weight of 179.22 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene is sourced from PubChem (CID 63034207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).