7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one

C10H12N4O — CID 75466252

IUPAC7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one
SMILESCCc1nc2c(c3n[nH]c(=O)n13)CCC2
InChIInChI=1S/C10H12N4O/c1-2-8-11-7-5-3-4-6(7)9-12-13-10(15)14(8)9/h2-5H2,1H3,(H,13,15)
InChIKeyXJENKXUDNKGDNP-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.47
Rot. Bonds1

About 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one

7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one (PubChem CID 75466252) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one.

Molecular Properties

Compound Name7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one
PubChem CID75466252
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one
SMILESCCc1nc2c(c3n[nH]c(=O)n13)CCC2
InChIInChI=1S/C10H12N4O/c1-2-8-11-7-5-3-4-6(7)9-12-13-10(15)14(8)9/h2-5H2,1H3,(H,13,15)
InChIKeyXJENKXUDNKGDNP-UHFFFAOYSA-N
XLogP0.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one?
The IUPAC name of 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one (CID 75466252) is 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one.
What is the SMILES notation for 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one?
The canonical SMILES for 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one is CCc1nc2c(c3n[nH]c(=O)n13)CCC2.
What is the InChIKey of 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one?
The InChIKey is XJENKXUDNKGDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c1-2-8-11-7-5-3-4-6(7)9-12-13-10(15)14(8)9/h2-5H2,1H3,(H,13,15).
What are the key properties of 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one?
7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one has a molecular weight of 204.23 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3,4,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,7-trien-5-one is sourced from PubChem (CID 75466252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).