4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene

C9H12N2 — CID 129033360

IUPAC4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)(C)C1=CC=C=NC=N1
InChIInChI=1S/C9H12N2/c1-9(2,3)8-5-4-6-10-7-11-8/h4-5,7H,1-3H3
InChIKeyZPKMQHFMQRPXKH-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.18
Rot. Bonds

About 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene

4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 129033360) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID129033360
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC(C)(C)C1=CC=C=NC=N1
InChIInChI=1S/C9H12N2/c1-9(2,3)8-5-4-6-10-7-11-8/h4-5,7H,1-3H3
InChIKeyZPKMQHFMQRPXKH-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 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 129033360) is 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene is CC(C)(C)C1=CC=C=NC=N1.
What is the InChIKey of 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is ZPKMQHFMQRPXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-9(2,3)8-5-4-6-10-7-11-8/h4-5,7H,1-3H3.
What are the key properties of 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-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 4-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 129033360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).