2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene

C7H6BrN — CID 166778578

IUPAC2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC1=C=CC=CC(Br)=N1
InChIInChI=1S/C7H6BrN/c1-6-4-2-3-5-7(8)9-6/h2-3,5H,1H3
InChIKeyALMYWEINVYFJES-UHFFFAOYSA-N
MW184.04 g/mol
LogP2.41
Rot. Bonds

About 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene

2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene (PubChem CID 166778578) has the molecular formula C7H6BrN and a molecular weight of 184.04 g/mol. Its IUPAC name is 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene.

Molecular Properties

Compound Name2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene
PubChem CID166778578
Molecular FormulaC7H6BrN
Molecular Weight184.04 g/mol
Exact Mass182.97
IUPAC Name2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC1=C=CC=CC(Br)=N1
InChIInChI=1S/C7H6BrN/c1-6-4-2-3-5-7(8)9-6/h2-3,5H,1H3
InChIKeyALMYWEINVYFJES-UHFFFAOYSA-N
XLogP2.41
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.04
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene?
The IUPAC name of 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene (CID 166778578) is 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene.
What is the SMILES notation for 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene?
The canonical SMILES for 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene is CC1=C=CC=CC(Br)=N1.
What is the InChIKey of 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene?
The InChIKey is ALMYWEINVYFJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN/c1-6-4-2-3-5-7(8)9-6/h2-3,5H,1H3.
What are the key properties of 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene?
2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene has a molecular weight of 184.04 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-methyl-1-azacyclohepta-1,3,5,6-tetraene is sourced from PubChem (CID 166778578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).