6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one

C8H13NO2 — CID 19881568

IUPAC6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCOC1=CCCCN(C)C1=O
InChIInChI=1S/C8H13NO2/c1-9-6-4-3-5-7(11-2)8(9)10/h5H,3-4,6H2,1-2H3
InChIKeyGQFWRACQPAOFOD-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.77
Rot. Bonds1

About 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one

6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one (PubChem CID 19881568) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one
PubChem CID19881568
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one
SMILESCOC1=CCCCN(C)C1=O
InChIInChI=1S/C8H13NO2/c1-9-6-4-3-5-7(11-2)8(9)10/h5H,3-4,6H2,1-2H3
InChIKeyGQFWRACQPAOFOD-UHFFFAOYSA-N
XLogP0.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one (CID 19881568) is 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one is COC1=CCCCN(C)C1=O.
What is the InChIKey of 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one?
The InChIKey is GQFWRACQPAOFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-9-6-4-3-5-7(11-2)8(9)10/h5H,3-4,6H2,1-2H3.
What are the key properties of 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one?
6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one has a molecular weight of 155.20 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-methyl-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 19881568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).