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

C7H7N — CID 86126815

IUPAC3-methyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC1=CN=C=CC=C1
InChIInChI=1S/C7H7N/c1-7-4-2-3-5-8-6-7/h2-4,6H,1H3
InChIKeyDVYGVATXFCWRMQ-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.69
Rot. Bonds

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

3-methyl-1-azacyclohepta-2,4,6,7-tetraene (PubChem CID 86126815) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 3-methyl-1-azacyclohepta-2,4,6,7-tetraene.

Molecular Properties

Compound Name3-methyl-1-azacyclohepta-2,4,6,7-tetraene
PubChem CID86126815
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name3-methyl-1-azacyclohepta-2,4,6,7-tetraene
SMILESCC1=CN=C=CC=C1
InChIInChI=1S/C7H7N/c1-7-4-2-3-5-8-6-7/h2-4,6H,1H3
InChIKeyDVYGVATXFCWRMQ-UHFFFAOYSA-N
XLogP1.69
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-azacyclohepta-2,4,6,7-tetraene?
The IUPAC name of 3-methyl-1-azacyclohepta-2,4,6,7-tetraene (CID 86126815) is 3-methyl-1-azacyclohepta-2,4,6,7-tetraene.
What is the SMILES notation for 3-methyl-1-azacyclohepta-2,4,6,7-tetraene?
The canonical SMILES for 3-methyl-1-azacyclohepta-2,4,6,7-tetraene is CC1=CN=C=CC=C1.
What is the InChIKey of 3-methyl-1-azacyclohepta-2,4,6,7-tetraene?
The InChIKey is DVYGVATXFCWRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-7-4-2-3-5-8-6-7/h2-4,6H,1H3.
What are the key properties of 3-methyl-1-azacyclohepta-2,4,6,7-tetraene?
3-methyl-1-azacyclohepta-2,4,6,7-tetraene has a molecular weight of 105.14 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-azacyclohepta-2,4,6,7-tetraene is sourced from PubChem (CID 86126815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).