1H-azepine;cyclohepta-1,2,4,6-tetraene

C13H13N — CID 174845318

IUPAC1H-azepine;cyclohepta-1,2,4,6-tetraene
SMILESC1=CC=CC=CC=1.C1=CC=CNC=C1
InChIInChI=1S/C7H6.C6H7N/c2*1-2-4-6-7-5-3-1/h1-6H;1-7H
InChIKeyCOUSIURWVJUUHB-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.00
Rot. Bonds

About 1H-azepine;cyclohepta-1,2,4,6-tetraene

1H-azepine;cyclohepta-1,2,4,6-tetraene (PubChem CID 174845318) has the molecular formula C13H13N and a molecular weight of 183.25 g/mol. Its IUPAC name is 1H-azepine;cyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name1H-azepine;cyclohepta-1,2,4,6-tetraene
PubChem CID174845318
Molecular FormulaC13H13N
Molecular Weight183.25 g/mol
Exact Mass183.10
IUPAC Name1H-azepine;cyclohepta-1,2,4,6-tetraene
SMILESC1=CC=CC=CC=1.C1=CC=CNC=C1
InChIInChI=1S/C7H6.C6H7N/c2*1-2-4-6-7-5-3-1/h1-6H;1-7H
InChIKeyCOUSIURWVJUUHB-UHFFFAOYSA-N
XLogP3.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-azepine;cyclohepta-1,2,4,6-tetraene?
The IUPAC name of 1H-azepine;cyclohepta-1,2,4,6-tetraene (CID 174845318) is 1H-azepine;cyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 1H-azepine;cyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 1H-azepine;cyclohepta-1,2,4,6-tetraene is C1=CC=CC=CC=1.C1=CC=CNC=C1.
What is the InChIKey of 1H-azepine;cyclohepta-1,2,4,6-tetraene?
The InChIKey is COUSIURWVJUUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C6H7N/c2*1-2-4-6-7-5-3-1/h1-6H;1-7H.
What are the key properties of 1H-azepine;cyclohepta-1,2,4,6-tetraene?
1H-azepine;cyclohepta-1,2,4,6-tetraene has a molecular weight of 183.25 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;cyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 174845318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).