4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C11H12N4O — CID 4974661

IUPAC4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1nc2c3c(C)c(C)oc3ncn2n1
InChIInChI=1S/C11H12N4O/c1-4-8-13-10-9-6(2)7(3)16-11(9)12-5-15(10)14-8/h5H,4H2,1-3H3
InChIKeyIWBIBLJVLYIFAL-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.05
Rot. Bonds1

About 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4974661) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4974661
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCc1nc2c3c(C)c(C)oc3ncn2n1
InChIInChI=1S/C11H12N4O/c1-4-8-13-10-9-6(2)7(3)16-11(9)12-5-15(10)14-8/h5H,4H2,1-3H3
InChIKeyIWBIBLJVLYIFAL-UHFFFAOYSA-N
XLogP2.05
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4974661) is 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCc1nc2c3c(C)c(C)oc3ncn2n1.
What is the InChIKey of 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is IWBIBLJVLYIFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-4-8-13-10-9-6(2)7(3)16-11(9)12-5-15(10)14-8/h5H,4H2,1-3H3.
What are the key properties of 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 216.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-11,12-dimethyl-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4974661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).