4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one

C10H15NO3 — CID 144606247

IUPAC4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one
SMILESCOC1=CC(CO)=C(C)C(C)NC1=O
InChIInChI=1S/C10H15NO3/c1-6-7(2)11-10(13)9(14-3)4-8(6)5-12/h4,7,12H,5H2,1-3H3,(H,11,13)
InChIKeyMPTZPJZVKGKNIG-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.34
Rot. Bonds2

About 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one

4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one (PubChem CID 144606247) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one
PubChem CID144606247
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one
SMILESCOC1=CC(CO)=C(C)C(C)NC1=O
InChIInChI=1S/C10H15NO3/c1-6-7(2)11-10(13)9(14-3)4-8(6)5-12/h4,7,12H,5H2,1-3H3,(H,11,13)
InChIKeyMPTZPJZVKGKNIG-UHFFFAOYSA-N
XLogP0.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one?
The IUPAC name of 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one (CID 144606247) is 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one.
What is the SMILES notation for 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one?
The canonical SMILES for 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one is COC1=CC(CO)=C(C)C(C)NC1=O.
What is the InChIKey of 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one?
The InChIKey is MPTZPJZVKGKNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-7(2)11-10(13)9(14-3)4-8(6)5-12/h4,7,12H,5H2,1-3H3,(H,11,13).
What are the key properties of 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one?
4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one has a molecular weight of 197.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-6-methoxy-2,3-dimethyl-1,2-dihydroazepin-7-one is sourced from PubChem (CID 144606247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).