4-methyl-1-azacyclohepta-1,2,6-triene

C7H9N — CID 89030416

IUPAC4-methyl-1-azacyclohepta-1,2,6-triene
SMILESCC1C=C=NC=CC1
InChIInChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2,4-5,7H,3H2,1H3
InChIKeyDXZMENXMFAZIIB-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.77
Rot. Bonds

About 4-methyl-1-azacyclohepta-1,2,6-triene

4-methyl-1-azacyclohepta-1,2,6-triene (PubChem CID 89030416) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 4-methyl-1-azacyclohepta-1,2,6-triene.

Molecular Properties

Compound Name4-methyl-1-azacyclohepta-1,2,6-triene
PubChem CID89030416
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name4-methyl-1-azacyclohepta-1,2,6-triene
SMILESCC1C=C=NC=CC1
InChIInChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2,4-5,7H,3H2,1H3
InChIKeyDXZMENXMFAZIIB-UHFFFAOYSA-N
XLogP1.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-azacyclohepta-1,2,6-triene?
The IUPAC name of 4-methyl-1-azacyclohepta-1,2,6-triene (CID 89030416) is 4-methyl-1-azacyclohepta-1,2,6-triene.
What is the SMILES notation for 4-methyl-1-azacyclohepta-1,2,6-triene?
The canonical SMILES for 4-methyl-1-azacyclohepta-1,2,6-triene is CC1C=C=NC=CC1.
What is the InChIKey of 4-methyl-1-azacyclohepta-1,2,6-triene?
The InChIKey is DXZMENXMFAZIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-7-3-2-5-8-6-4-7/h2,4-5,7H,3H2,1H3.
What are the key properties of 4-methyl-1-azacyclohepta-1,2,6-triene?
4-methyl-1-azacyclohepta-1,2,6-triene has a molecular weight of 107.16 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-azacyclohepta-1,2,6-triene is sourced from PubChem (CID 89030416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).