5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene

C9H12N2 — CID 134576849

IUPAC5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene
SMILESCC(C)(C)C1=CN=C=NC=C1
InChIInChI=1S/C9H12N2/c1-9(2,3)8-4-5-10-7-11-6-8/h4-6H,1-3H3
InChIKeyCIWSBKSDRIBBEC-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.62
Rot. Bonds

About 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene

5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene (PubChem CID 134576849) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene
PubChem CID134576849
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene
SMILESCC(C)(C)C1=CN=C=NC=C1
InChIInChI=1S/C9H12N2/c1-9(2,3)8-4-5-10-7-11-6-8/h4-6H,1-3H3
InChIKeyCIWSBKSDRIBBEC-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 126626244
CID 130331614
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CID 142188654
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CID 142401679
CID 142401679
CID 144671712
CID 144671712
CID 156308255
CID 156308255
CID 167297624
CID 167297624
CID 176686427
CID 176686427

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene (CID 134576849) is 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene is CC(C)(C)C1=CN=C=NC=C1.
What is the InChIKey of 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
The InChIKey is CIWSBKSDRIBBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-9(2,3)8-4-5-10-7-11-6-8/h4-6H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene?
5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene has a molecular weight of 148.21 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-diazacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 134576849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).