4-methyl-1,2,3,7-tetrahydroazepin-6-one

C7H11NO — CID 89484194

IUPAC4-methyl-1,2,3,7-tetrahydroazepin-6-one
SMILESCC1=CC(=O)CNCC1
InChIInChI=1S/C7H11NO/c1-6-2-3-8-5-7(9)4-6/h4,8H,2-3,5H2,1H3
InChIKeyVRQSAMLXTZJBSP-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.50
Rot. Bonds

About 4-methyl-1,2,3,7-tetrahydroazepin-6-one

4-methyl-1,2,3,7-tetrahydroazepin-6-one (PubChem CID 89484194) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 4-methyl-1,2,3,7-tetrahydroazepin-6-one.

Molecular Properties

Compound Name4-methyl-1,2,3,7-tetrahydroazepin-6-one
PubChem CID89484194
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name4-methyl-1,2,3,7-tetrahydroazepin-6-one
SMILESCC1=CC(=O)CNCC1
InChIInChI=1S/C7H11NO/c1-6-2-3-8-5-7(9)4-6/h4,8H,2-3,5H2,1H3
InChIKeyVRQSAMLXTZJBSP-UHFFFAOYSA-N
XLogP0.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,2,3,7-tetrahydroazepin-6-one?
The IUPAC name of 4-methyl-1,2,3,7-tetrahydroazepin-6-one (CID 89484194) is 4-methyl-1,2,3,7-tetrahydroazepin-6-one.
What is the SMILES notation for 4-methyl-1,2,3,7-tetrahydroazepin-6-one?
The canonical SMILES for 4-methyl-1,2,3,7-tetrahydroazepin-6-one is CC1=CC(=O)CNCC1.
What is the InChIKey of 4-methyl-1,2,3,7-tetrahydroazepin-6-one?
The InChIKey is VRQSAMLXTZJBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-2-3-8-5-7(9)4-6/h4,8H,2-3,5H2,1H3.
What are the key properties of 4-methyl-1,2,3,7-tetrahydroazepin-6-one?
4-methyl-1,2,3,7-tetrahydroazepin-6-one has a molecular weight of 125.17 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,2,3,7-tetrahydroazepin-6-one is sourced from PubChem (CID 89484194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).