5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene

C11H16N2 — CID 129159227

IUPAC5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene
SMILESCC(C)C1=CN=C=CN=C1C(C)C
InChIInChI=1S/C11H16N2/c1-8(2)10-7-12-5-6-13-11(10)9(3)4/h6-9H,1-4H3
InChIKeyPJXGACAGRKTXOO-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.82
Rot. Bonds2

About 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene

5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene (PubChem CID 129159227) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene
PubChem CID129159227
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene
SMILESCC(C)C1=CN=C=CN=C1C(C)C
InChIInChI=1S/C11H16N2/c1-8(2)10-7-12-5-6-13-11(10)9(3)4/h6-9H,1-4H3
InChIKeyPJXGACAGRKTXOO-UHFFFAOYSA-N
XLogP2.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene (CID 129159227) is 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene is CC(C)C1=CN=C=CN=C1C(C)C.
What is the InChIKey of 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene?
The InChIKey is PJXGACAGRKTXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-8(2)10-7-12-5-6-13-11(10)9(3)4/h6-9H,1-4H3.
What are the key properties of 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene?
5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene has a molecular weight of 176.26 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(propan-2-yl)-1,4-diazacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 129159227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).