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

C7H11NO — CID 55286646

IUPAC2-methyl-1,2,3,4-tetrahydroazepin-5-one
SMILESCC1CCC(=O)C=CN1
InChIInChI=1S/C7H11NO/c1-6-2-3-7(9)4-5-8-6/h4-6,8H,2-3H2,1H3
InChIKeyZPVBJSABSKTRJH-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.84
Rot. Bonds

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

2-methyl-1,2,3,4-tetrahydroazepin-5-one (PubChem CID 55286646) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-methyl-1,2,3,4-tetrahydroazepin-5-one.

Molecular Properties

Compound Name2-methyl-1,2,3,4-tetrahydroazepin-5-one
PubChem CID55286646
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-methyl-1,2,3,4-tetrahydroazepin-5-one
SMILESCC1CCC(=O)C=CN1
InChIInChI=1S/C7H11NO/c1-6-2-3-7(9)4-5-8-6/h4-6,8H,2-3H2,1H3
InChIKeyZPVBJSABSKTRJH-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,3,4-tetrahydroazepin-5-one?
The IUPAC name of 2-methyl-1,2,3,4-tetrahydroazepin-5-one (CID 55286646) is 2-methyl-1,2,3,4-tetrahydroazepin-5-one.
What is the SMILES notation for 2-methyl-1,2,3,4-tetrahydroazepin-5-one?
The canonical SMILES for 2-methyl-1,2,3,4-tetrahydroazepin-5-one is CC1CCC(=O)C=CN1.
What is the InChIKey of 2-methyl-1,2,3,4-tetrahydroazepin-5-one?
The InChIKey is ZPVBJSABSKTRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6-2-3-7(9)4-5-8-6/h4-6,8H,2-3H2,1H3.
What are the key properties of 2-methyl-1,2,3,4-tetrahydroazepin-5-one?
2-methyl-1,2,3,4-tetrahydroazepin-5-one has a molecular weight of 125.17 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,3,4-tetrahydroazepin-5-one is sourced from PubChem (CID 55286646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).