5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one

C11H12O2 — CID 84655541

IUPAC5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESCC1C(=O)CCOc2ccccc21
InChIInChI=1S/C11H12O2/c1-8-9-4-2-3-5-11(9)13-7-6-10(8)12/h2-5,8H,6-7H2,1H3
InChIKeyINTGFSDTCQJLJK-UHFFFAOYSA-N
MW176.22 g/mol
LogP2.14
Rot. Bonds

About 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one

5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one (PubChem CID 84655541) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one.

Molecular Properties

Compound Name5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
PubChem CID84655541
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
SMILESCC1C(=O)CCOc2ccccc21
InChIInChI=1S/C11H12O2/c1-8-9-4-2-3-5-11(9)13-7-6-10(8)12/h2-5,8H,6-7H2,1H3
InChIKeyINTGFSDTCQJLJK-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
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5-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
The IUPAC name of 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one (CID 84655541) is 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one.
What is the SMILES notation for 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
The canonical SMILES for 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one is CC1C(=O)CCOc2ccccc21.
What is the InChIKey of 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
The InChIKey is INTGFSDTCQJLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8-9-4-2-3-5-11(9)13-7-6-10(8)12/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one?
5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one has a molecular weight of 176.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one is sourced from PubChem (CID 84655541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).