6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one

C13H23NO — CID 21366256

IUPAC6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one
SMILESCC(C)N1CCC=CC(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-10(2)14-9-7-6-8-11(12(14)15)13(3,4)5/h6,8,10-11H,7,9H2,1-5H3
InChIKeyGJEHRVIJSUCAMG-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.85
Rot. Bonds1

About 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one

6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one (PubChem CID 21366256) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one
PubChem CID21366256
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one
SMILESCC(C)N1CCC=CC(C(C)(C)C)C1=O
InChIInChI=1S/C13H23NO/c1-10(2)14-9-7-6-8-11(12(14)15)13(3,4)5/h6,8,10-11H,7,9H2,1-5H3
InChIKeyGJEHRVIJSUCAMG-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one?
The IUPAC name of 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one (CID 21366256) is 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one is CC(C)N1CCC=CC(C(C)(C)C)C1=O.
What is the InChIKey of 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one?
The InChIKey is GJEHRVIJSUCAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-10(2)14-9-7-6-8-11(12(14)15)13(3,4)5/h6,8,10-11H,7,9H2,1-5H3.
What are the key properties of 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one?
6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one has a molecular weight of 209.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-propan-2-yl-3,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 21366256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).