7-propan-2-yl-2H-azepine

C9H13N — CID 89227398

IUPAC7-propan-2-yl-2H-azepine
SMILESCC(C)C1=NCC=CC=C1
InChIInChI=1S/C9H13N/c1-8(2)9-6-4-3-5-7-10-9/h3-6,8H,7H2,1-2H3
InChIKeyLYURMHRVKHLMJU-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.21
Rot. Bonds1

About 7-propan-2-yl-2H-azepine

7-propan-2-yl-2H-azepine (PubChem CID 89227398) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 7-propan-2-yl-2H-azepine.

Molecular Properties

Compound Name7-propan-2-yl-2H-azepine
PubChem CID89227398
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name7-propan-2-yl-2H-azepine
SMILESCC(C)C1=NCC=CC=C1
InChIInChI=1S/C9H13N/c1-8(2)9-6-4-3-5-7-10-9/h3-6,8H,7H2,1-2H3
InChIKeyLYURMHRVKHLMJU-UHFFFAOYSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-2H-azepine?
The IUPAC name of 7-propan-2-yl-2H-azepine (CID 89227398) is 7-propan-2-yl-2H-azepine.
What is the SMILES notation for 7-propan-2-yl-2H-azepine?
The canonical SMILES for 7-propan-2-yl-2H-azepine is CC(C)C1=NCC=CC=C1.
What is the InChIKey of 7-propan-2-yl-2H-azepine?
The InChIKey is LYURMHRVKHLMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8(2)9-6-4-3-5-7-10-9/h3-6,8H,7H2,1-2H3.
What are the key properties of 7-propan-2-yl-2H-azepine?
7-propan-2-yl-2H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-2H-azepine is sourced from PubChem (CID 89227398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).