1-cyclohexa-1,5-dien-1-ylazepane

C12H19N — CID 21107826

IUPAC1-cyclohexa-1,5-dien-1-ylazepane
SMILESC1=CC(N2CCCCCC2)=CCC1
InChIInChI=1S/C12H19N/c1-2-7-11-13(10-6-1)12-8-4-3-5-9-12/h4,8-9H,1-3,5-7,10-11H2
InChIKeyIHLNMPCIXUUWJT-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.10
Rot. Bonds1

About 1-cyclohexa-1,5-dien-1-ylazepane

1-cyclohexa-1,5-dien-1-ylazepane (PubChem CID 21107826) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-ylazepane.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-ylazepane
PubChem CID21107826
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-cyclohexa-1,5-dien-1-ylazepane
SMILESC1=CC(N2CCCCCC2)=CCC1
InChIInChI=1S/C12H19N/c1-2-7-11-13(10-6-1)12-8-4-3-5-9-12/h4,8-9H,1-3,5-7,10-11H2
InChIKeyIHLNMPCIXUUWJT-UHFFFAOYSA-N
XLogP3.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-ylazepane?
The IUPAC name of 1-cyclohexa-1,5-dien-1-ylazepane (CID 21107826) is 1-cyclohexa-1,5-dien-1-ylazepane.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-ylazepane?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-ylazepane is C1=CC(N2CCCCCC2)=CCC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-ylazepane?
The InChIKey is IHLNMPCIXUUWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-7-11-13(10-6-1)12-8-4-3-5-9-12/h4,8-9H,1-3,5-7,10-11H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-ylazepane?
1-cyclohexa-1,5-dien-1-ylazepane has a molecular weight of 177.29 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-ylazepane is sourced from PubChem (CID 21107826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).