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

C16H14N4O2 — CID 20927917

IUPAC11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(Oc2nc3c4c(C)c(C)oc4ncn3n2)c1
InChIInChI=1S/C16H14N4O2/c1-9-5-4-6-12(7-9)22-16-18-14-13-10(2)11(3)21-15(13)17-8-20(14)19-16/h4-8H,1-3H3
InChIKeyHMHBIYNORNMHLI-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.59
Rot. Bonds2

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

11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 20927917) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID20927917
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(Oc2nc3c4c(C)c(C)oc4ncn3n2)c1
InChIInChI=1S/C16H14N4O2/c1-9-5-4-6-12(7-9)22-16-18-14-13-10(2)11(3)21-15(13)17-8-20(14)19-16/h4-8H,1-3H3
InChIKeyHMHBIYNORNMHLI-UHFFFAOYSA-N
XLogP3.59
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 1980709
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CID 696524
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Frequently Asked Questions

What is the IUPAC name of 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 20927917) is 11,12-dimethyl-4-(3-methylphenoxy)-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 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1cccc(Oc2nc3c4c(C)c(C)oc4ncn3n2)c1.
What is the InChIKey of 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is HMHBIYNORNMHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-9-5-4-6-12(7-9)22-16-18-14-13-10(2)11(3)21-15(13)17-8-20(14)19-16/h4-8H,1-3H3.
What are the key properties of 11,12-dimethyl-4-(3-methylphenoxy)-10-oxa-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
11,12-dimethyl-4-(3-methylphenoxy)-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 294.31 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12-dimethyl-4-(3-methylphenoxy)-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 20927917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).