1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one

C9H10N4O — CID 130467018

IUPAC1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one
SMILESO=c1n2c(nc3cncn13)CCCC2
InChIInChI=1S/C9H10N4O/c14-9-12-4-2-1-3-7(12)11-8-5-10-6-13(8)9/h5-6H,1-4H2
InChIKeyYYCWLNZWNQSVRJ-UHFFFAOYSA-N
MW190.21 g/mol
LogP0.23
Rot. Bonds

About 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one

1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one (PubChem CID 130467018) has the molecular formula C9H10N4O and a molecular weight of 190.21 g/mol. Its IUPAC name is 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one.

Molecular Properties

Compound Name1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one
PubChem CID130467018
Molecular FormulaC9H10N4O
Molecular Weight190.21 g/mol
Exact Mass190.09
IUPAC Name1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one
SMILESO=c1n2c(nc3cncn13)CCCC2
InChIInChI=1S/C9H10N4O/c14-9-12-4-2-1-3-7(12)11-8-5-10-6-13(8)9/h5-6H,1-4H2
InChIKeyYYCWLNZWNQSVRJ-UHFFFAOYSA-N
XLogP0.23
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.21
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 86150310
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6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one?
The IUPAC name of 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one (CID 130467018) is 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one.
What is the SMILES notation for 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one?
The canonical SMILES for 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one is O=c1n2c(nc3cncn13)CCCC2.
What is the InChIKey of 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one?
The InChIKey is YYCWLNZWNQSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O/c14-9-12-4-2-1-3-7(12)11-8-5-10-6-13(8)9/h5-6H,1-4H2.
What are the key properties of 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one?
1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one has a molecular weight of 190.21 g/mol, XLogP of 0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,8-tetrazatricyclo[7.4.0.03,7]trideca-4,6,8-trien-2-one is sourced from PubChem (CID 130467018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).