5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride

C10H14ClN3O — CID 23453905

IUPAC5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride
SMILESCl.O=c1cc2c(n[nH]1)CC1CCCC2N1
InChIInChI=1S/C10H13N3O.ClH/c14-10-5-7-8-3-1-2-6(11-8)4-9(7)12-13-10;/h5-6,8,11H,1-4H2,(H,13,14);1H
InChIKeyKYRUPQOHBQDTFM-UHFFFAOYSA-N
MW227.69 g/mol
LogP0.93
Rot. Bonds

About 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride

5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride (PubChem CID 23453905) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride.

Molecular Properties

Compound Name5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride
PubChem CID23453905
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride
SMILESCl.O=c1cc2c(n[nH]1)CC1CCCC2N1
InChIInChI=1S/C10H13N3O.ClH/c14-10-5-7-8-3-1-2-6(11-8)4-9(7)12-13-10;/h5-6,8,11H,1-4H2,(H,13,14);1H
InChIKeyKYRUPQOHBQDTFM-UHFFFAOYSA-N
XLogP0.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride?
The IUPAC name of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride (CID 23453905) is 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride.
What is the SMILES notation for 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride?
The canonical SMILES for 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride is Cl.O=c1cc2c(n[nH]1)CC1CCCC2N1.
What is the InChIKey of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride?
The InChIKey is KYRUPQOHBQDTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O.ClH/c14-10-5-7-8-3-1-2-6(11-8)4-9(7)12-13-10;/h5-6,8,11H,1-4H2,(H,13,14);1H.
What are the key properties of 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride?
5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,13-triazatricyclo[7.3.1.02,7]trideca-2,6-dien-4-one;hydrochloride is sourced from PubChem (CID 23453905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).