2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene

C11H16N2 — CID 126657785

IUPAC2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CN=C(C(C)C)C=C=N1
InChIInChI=1S/C11H16N2/c1-8(2)10-5-6-12-11(7-13-10)9(3)4/h5,7-9H,1-4H3
InChIKeyGYXQVVBJWRGVAH-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.82
Rot. Bonds2

About 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene

2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 126657785) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene
PubChem CID126657785
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)C1=CN=C(C(C)C)C=C=N1
InChIInChI=1S/C11H16N2/c1-8(2)10-5-6-12-11(7-13-10)9(3)4/h5,7-9H,1-4H3
InChIKeyGYXQVVBJWRGVAH-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 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene (CID 126657785) is 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene is CC(C)C1=CN=C(C(C)C)C=C=N1.
What is the InChIKey of 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is GYXQVVBJWRGVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-8(2)10-5-6-12-11(7-13-10)9(3)4/h5,7-9H,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene?
2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-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 2,5-di(propan-2-yl)-1,4-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 126657785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).