6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one

C14H12O2 — CID 122636028

IUPAC6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cc(Cc2ccccc2)cccc1O
InChIInChI=1S/C14H12O2/c15-13-8-4-7-12(10-14(13)16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)
InChIKeyBRLNDWNMEWHXIJ-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.34
Rot. Bonds2

About 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one

6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 122636028) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID122636028
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cc(Cc2ccccc2)cccc1O
InChIInChI=1S/C14H12O2/c15-13-8-4-7-12(10-14(13)16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)
InChIKeyBRLNDWNMEWHXIJ-UHFFFAOYSA-N
XLogP2.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one (CID 122636028) is 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one is O=c1cc(Cc2ccccc2)cccc1O.
What is the InChIKey of 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is BRLNDWNMEWHXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c15-13-8-4-7-12(10-14(13)16)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16).
What are the key properties of 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one?
6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 212.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 122636028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).