7-methyl-3H-1-benzoxepin-2-one

C11H10O2 — CID 101054768

IUPAC7-methyl-3H-1-benzoxepin-2-one
SMILESCc1ccc2c(c1)C=CCC(=O)O2
InChIInChI=1S/C11H10O2/c1-8-5-6-10-9(7-8)3-2-4-11(12)13-10/h2-3,5-7H,4H2,1H3
InChIKeyOPXRCAUBQFONPA-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.32
Rot. Bonds

About 7-methyl-3H-1-benzoxepin-2-one

7-methyl-3H-1-benzoxepin-2-one (PubChem CID 101054768) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 7-methyl-3H-1-benzoxepin-2-one.

Molecular Properties

Compound Name7-methyl-3H-1-benzoxepin-2-one
PubChem CID101054768
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name7-methyl-3H-1-benzoxepin-2-one
SMILESCc1ccc2c(c1)C=CCC(=O)O2
InChIInChI=1S/C11H10O2/c1-8-5-6-10-9(7-8)3-2-4-11(12)13-10/h2-3,5-7H,4H2,1H3
InChIKeyOPXRCAUBQFONPA-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-3H-1-benzoxepin-2-one
CID 11275513
3-bromo-8-methylbenzo[b][1]benzoxepine
CID 174356517
(7Z)-7-(6-methylchromen-2-ylidene)cyclohepta-3,5-diene-1,2-dione
CID 10451443
5-methyl-1H-indene;propane
CID 91103814
2,8-dimethylphenoxathiine 10-oxide
CID 139056216
3-methyl-7H-benzo[7]annulene
CID 123402364
7-methyl-4-(7-methyl-2-oxo-3,4-dihydrochromen-4-yl)-3,4-dihydrochromen-2-one
CID 122394788
2,7-dimethyl-3H-xanthene
CID 54345307
(4R)-4-ethyl-6-methyl-3,4-dihydrochromen-2-one
CID 134944434
5-methyl-1-benzofuran-2,3-dione
CID 56974146
(3Z,22Z)-7,19-dimethyl-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
CID 102018060
7-methyl-3,4-dihydrocyclopenta[c]isoquinolin-5-one
CID 126672401

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3H-1-benzoxepin-2-one?
The IUPAC name of 7-methyl-3H-1-benzoxepin-2-one (CID 101054768) is 7-methyl-3H-1-benzoxepin-2-one.
What is the SMILES notation for 7-methyl-3H-1-benzoxepin-2-one?
The canonical SMILES for 7-methyl-3H-1-benzoxepin-2-one is Cc1ccc2c(c1)C=CCC(=O)O2.
What is the InChIKey of 7-methyl-3H-1-benzoxepin-2-one?
The InChIKey is OPXRCAUBQFONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-8-5-6-10-9(7-8)3-2-4-11(12)13-10/h2-3,5-7H,4H2,1H3.
What are the key properties of 7-methyl-3H-1-benzoxepin-2-one?
7-methyl-3H-1-benzoxepin-2-one has a molecular weight of 174.20 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3H-1-benzoxepin-2-one is sourced from PubChem (CID 101054768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).