3-(2-methoxyphenyl)cyclohepta-1,3,5-triene

C14H14O — CID 144597097

IUPAC3-(2-methoxyphenyl)cyclohepta-1,3,5-triene
SMILESCOc1ccccc1C1=CC=CCC=C1
InChIInChI=1S/C14H14O/c1-15-14-11-7-6-10-13(14)12-8-4-2-3-5-9-12/h2,4-11H,3H2,1H3
InChIKeyJFYWNVQSKDPJMV-UHFFFAOYSA-N
MW198.26 g/mol
LogP3.59
Rot. Bonds2

About 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene

3-(2-methoxyphenyl)cyclohepta-1,3,5-triene (PubChem CID 144597097) has the molecular formula C14H14O and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name3-(2-methoxyphenyl)cyclohepta-1,3,5-triene
PubChem CID144597097
Molecular FormulaC14H14O
Molecular Weight198.26 g/mol
Exact Mass198.10
IUPAC Name3-(2-methoxyphenyl)cyclohepta-1,3,5-triene
SMILESCOc1ccccc1C1=CC=CCC=C1
InChIInChI=1S/C14H14O/c1-15-14-11-7-6-10-13(14)12-8-4-2-3-5-9-12/h2,4-11H,3H2,1H3
InChIKeyJFYWNVQSKDPJMV-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene?
The IUPAC name of 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene (CID 144597097) is 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene is COc1ccccc1C1=CC=CCC=C1.
What is the InChIKey of 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene?
The InChIKey is JFYWNVQSKDPJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O/c1-15-14-11-7-6-10-13(14)12-8-4-2-3-5-9-12/h2,4-11H,3H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene?
3-(2-methoxyphenyl)cyclohepta-1,3,5-triene has a molecular weight of 198.26 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 144597097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).