5-methyl-1,2,3,4-tetrahydroazepin-7-one

C7H11NO — CID 55287495

IUPAC5-methyl-1,2,3,4-tetrahydroazepin-7-one
SMILESCC1=CC(=O)NCCC1
InChIInChI=1S/C7H11NO/c1-6-3-2-4-8-7(9)5-6/h5H,2-4H2,1H3,(H,8,9)
InChIKeyRSXKVLCPJPHGFZ-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.84
Rot. Bonds

About 5-methyl-1,2,3,4-tetrahydroazepin-7-one

5-methyl-1,2,3,4-tetrahydroazepin-7-one (PubChem CID 55287495) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 5-methyl-1,2,3,4-tetrahydroazepin-7-one.

Molecular Properties

Compound Name5-methyl-1,2,3,4-tetrahydroazepin-7-one
PubChem CID55287495
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name5-methyl-1,2,3,4-tetrahydroazepin-7-one
SMILESCC1=CC(=O)NCCC1
InChIInChI=1S/C7H11NO/c1-6-3-2-4-8-7(9)5-6/h5H,2-4H2,1H3,(H,8,9)
InChIKeyRSXKVLCPJPHGFZ-UHFFFAOYSA-N
XLogP0.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2,3,4-tetrahydroazepin-7-one?
The IUPAC name of 5-methyl-1,2,3,4-tetrahydroazepin-7-one (CID 55287495) is 5-methyl-1,2,3,4-tetrahydroazepin-7-one.
What is the SMILES notation for 5-methyl-1,2,3,4-tetrahydroazepin-7-one?
The canonical SMILES for 5-methyl-1,2,3,4-tetrahydroazepin-7-one is CC1=CC(=O)NCCC1.
What is the InChIKey of 5-methyl-1,2,3,4-tetrahydroazepin-7-one?
The InChIKey is RSXKVLCPJPHGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-3-2-4-8-7(9)5-6/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 5-methyl-1,2,3,4-tetrahydroazepin-7-one?
5-methyl-1,2,3,4-tetrahydroazepin-7-one has a molecular weight of 125.17 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2,3,4-tetrahydroazepin-7-one is sourced from PubChem (CID 55287495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).