4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene

C6H6N2 — CID 123863238

IUPAC4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC1=CC=C=NC=N1
InChIInChI=1S/C6H6N2/c1-6-3-2-4-7-5-8-6/h2-3,5H,1H3
InChIKeyAENCGWYAUBZGBZ-UHFFFAOYSA-N
MW106.13 g/mol
LogP1.16
Rot. Bonds

About 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene

4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene (PubChem CID 123863238) has the molecular formula C6H6N2 and a molecular weight of 106.13 g/mol. Its IUPAC name is 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
PubChem CID123863238
Molecular FormulaC6H6N2
Molecular Weight106.13 g/mol
Exact Mass106.05
IUPAC Name4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
SMILESCC1=CC=C=NC=N1
InChIInChI=1S/C6H6N2/c1-6-3-2-4-7-5-8-6/h2-3,5H,1H3
InChIKeyAENCGWYAUBZGBZ-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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Related Compounds

4-Ethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 91157006
N'-but-2-en-2-yl-N-methylidenemethanimidamide
CID 123795790
N'-[(Z)-but-2-en-2-yl]-N-methylidenemethanimidamide
CID 130280409
2-Iodo-4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 135264606
2,4-Dimethyl-1,3-diazacyclohepta-2,4,6,7-tetraene
CID 148238837

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene (CID 123863238) is 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene is CC1=CC=C=NC=N1.
What is the InChIKey of 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
The InChIKey is AENCGWYAUBZGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2/c1-6-3-2-4-7-5-8-6/h2-3,5H,1H3.
What are the key properties of 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene?
4-methyl-1,3-diazacyclohepta-2,4,6,7-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 4-methyl-1,3-diazacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 123863238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).