5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene

C6H6N2 — CID 90879514

IUPAC5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene
SMILESCC1=NC=C=NC=C1
InChIInChI=1S/C6H6N2/c1-6-2-3-7-4-5-8-6/h2-3,5H,1H3
InChIKeyBUUTVCDTDYITPF-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.16
Rot. Bonds

About 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene

5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene (PubChem CID 90879514) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene
PubChem CID90879514
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene
SMILESCC1=NC=C=NC=C1
InChIInChI=1S/C6H6N2/c1-6-2-3-7-4-5-8-6/h2-3,5H,1H3
InChIKeyBUUTVCDTDYITPF-UHFFFAOYSA-N
XLogP1.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.13
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene?
The IUPAC name of 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene (CID 90879514) is 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene is CC1=NC=C=NC=C1.
What is the InChIKey of 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene?
The InChIKey is BUUTVCDTDYITPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-6-2-3-7-4-5-8-6/h2-3,5H,1H3.
What are the key properties of 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene?
5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene has a molecular weight of 106.13 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,4-diazacyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 90879514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).