5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

C12H14N4O2 — CID 70800007

IUPAC5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESCC(C)c1nc2nc3nc(C(C)C)oc3nc2o1
InChIInChI=1S/C12H14N4O2/c1-5(2)9-14-7-11(17-9)16-12-8(13-7)15-10(18-12)6(3)4/h5-6H,1-4H3
InChIKeyUCVNLZKZRPQTIQ-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.01
Rot. Bonds2

About 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene

5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (PubChem CID 70800007) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.

Molecular Properties

Compound Name5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
PubChem CID70800007
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
SMILESCC(C)c1nc2nc3nc(C(C)C)oc3nc2o1
InChIInChI=1S/C12H14N4O2/c1-5(2)9-14-7-11(17-9)16-12-8(13-7)15-10(18-12)6(3)4/h5-6H,1-4H3
InChIKeyUCVNLZKZRPQTIQ-UHFFFAOYSA-N
XLogP3.01
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The IUPAC name of 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene (CID 70800007) is 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene.
What is the SMILES notation for 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The canonical SMILES for 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is CC(C)c1nc2nc3nc(C(C)C)oc3nc2o1.
What is the InChIKey of 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
The InChIKey is UCVNLZKZRPQTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-5(2)9-14-7-11(17-9)16-12-8(13-7)15-10(18-12)6(3)4/h5-6H,1-4H3.
What are the key properties of 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene?
5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene has a molecular weight of 246.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-di(propan-2-yl)-4,12-dioxa-2,6,8,10-tetrazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene is sourced from PubChem (CID 70800007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).