3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one

C10H15NO — CID 45096279

IUPAC3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one
SMILESCC(C)C1=CC=CC(C)C(=O)N1
InChIInChI=1S/C10H15NO/c1-7(2)9-6-4-5-8(3)10(12)11-9/h4-8H,1-3H3,(H,11,12)
InChIKeyZXKZQUJBVHMFGM-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.85
Rot. Bonds1

About 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one

3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one (PubChem CID 45096279) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one.

Molecular Properties

Compound Name3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one
PubChem CID45096279
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one
SMILESCC(C)C1=CC=CC(C)C(=O)N1
InChIInChI=1S/C10H15NO/c1-7(2)9-6-4-5-8(3)10(12)11-9/h4-8H,1-3H3,(H,11,12)
InChIKeyZXKZQUJBVHMFGM-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one?
The IUPAC name of 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one (CID 45096279) is 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one.
What is the SMILES notation for 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one?
The canonical SMILES for 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one is CC(C)C1=CC=CC(C)C(=O)N1.
What is the InChIKey of 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one?
The InChIKey is ZXKZQUJBVHMFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7(2)9-6-4-5-8(3)10(12)11-9/h4-8H,1-3H3,(H,11,12).
What are the key properties of 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one?
3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one has a molecular weight of 165.24 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propan-2-yl-1,3-dihydroazepin-2-one is sourced from PubChem (CID 45096279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).