9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol

C11H14O2 — CID 102149497

IUPAC9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
SMILESCc1cc(O)cc2c1OCCCC2
InChIInChI=1S/C11H14O2/c1-8-6-10(12)7-9-4-2-3-5-13-11(8)9/h6-7,12H,2-5H2,1H3
InChIKeyAMQPLWXYSPHXNL-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.42
Rot. Bonds

About 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol

9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol (PubChem CID 102149497) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol.

Molecular Properties

Compound Name9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
PubChem CID102149497
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol
SMILESCc1cc(O)cc2c1OCCCC2
InChIInChI=1S/C11H14O2/c1-8-6-10(12)7-9-4-2-3-5-13-11(8)9/h6-7,12H,2-5H2,1H3
InChIKeyAMQPLWXYSPHXNL-UHFFFAOYSA-N
XLogP2.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol?
The IUPAC name of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol (CID 102149497) is 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol.
What is the SMILES notation for 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol?
The canonical SMILES for 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol is Cc1cc(O)cc2c1OCCCC2.
What is the InChIKey of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol?
The InChIKey is AMQPLWXYSPHXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8-6-10(12)7-9-4-2-3-5-13-11(8)9/h6-7,12H,2-5H2,1H3.
What are the key properties of 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol?
9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol has a molecular weight of 178.23 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-7-ol is sourced from PubChem (CID 102149497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).