2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene

C9H12N2 — CID 126684762

IUPAC2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene
SMILESCC(C)(C)C1=CN=C=CC=N1
InChIInChI=1S/C9H12N2/c1-9(2,3)8-7-10-5-4-6-11-8/h4,6-7H,1-3H3
InChIKeyLNUMCCXMGPIKSM-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds

About 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene

2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene (PubChem CID 126684762) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene.

Molecular Properties

Compound Name2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene
PubChem CID126684762
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene
SMILESCC(C)(C)C1=CN=C=CC=N1
InChIInChI=1S/C9H12N2/c1-9(2,3)8-7-10-5-4-6-11-8/h4,6-7H,1-3H3
InChIKeyLNUMCCXMGPIKSM-UHFFFAOYSA-N
XLogP2.18
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene?
The IUPAC name of 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene (CID 126684762) is 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene.
What is the SMILES notation for 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene?
The canonical SMILES for 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene is CC(C)(C)C1=CN=C=CC=N1.
What is the InChIKey of 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene?
The InChIKey is LNUMCCXMGPIKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-9(2,3)8-7-10-5-4-6-11-8/h4,6-7H,1-3H3.
What are the key properties of 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene?
2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene has a molecular weight of 148.21 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-diazacyclohepta-2,4,5,7-tetraene is sourced from PubChem (CID 126684762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).