3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride

C8H7ClN4O — CID 175727378

IUPAC3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride
SMILESCl.O=c1[nH][nH]c2c1cnc1[nH]ccc12
InChIInChI=1S/C8H6N4O.ClH/c13-8-5-3-10-7-4(1-2-9-7)6(5)11-12-8;/h1-3H,(H,9,10)(H2,11,12,13);1H
InChIKeyOUALETHTUSNJDI-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.15
Rot. Bonds

About 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride

3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride (PubChem CID 175727378) has the molecular formula C8H7ClN4O and a molecular weight of 210.62 g/mol. Its IUPAC name is 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride.

Molecular Properties

Compound Name3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride
PubChem CID175727378
Molecular FormulaC8H7ClN4O
Molecular Weight210.62 g/mol
Exact Mass210.03
IUPAC Name3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride
SMILESCl.O=c1[nH][nH]c2c1cnc1[nH]ccc12
InChIInChI=1S/C8H6N4O.ClH/c13-8-5-3-10-7-4(1-2-9-7)6(5)11-12-8;/h1-3H,(H,9,10)(H2,11,12,13);1H
InChIKeyOUALETHTUSNJDI-UHFFFAOYSA-N
XLogP1.15
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride?
The IUPAC name of 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride (CID 175727378) is 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride.
What is the SMILES notation for 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride?
The canonical SMILES for 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride is Cl.O=c1[nH][nH]c2c1cnc1[nH]ccc12.
What is the InChIKey of 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride?
The InChIKey is OUALETHTUSNJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O.ClH/c13-8-5-3-10-7-4(1-2-9-7)6(5)11-12-8;/h1-3H,(H,9,10)(H2,11,12,13);1H.
What are the key properties of 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride?
3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride has a molecular weight of 210.62 g/mol, XLogP of 1.15, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one;hydrochloride is sourced from PubChem (CID 175727378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).