5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one

C16H14O2 — CID 68869011

IUPAC5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(-c3cccc(CO)c3)ccc21
InChIInChI=1S/C16H14O2/c17-10-11-2-1-3-12(8-11)13-4-6-15-14(9-13)5-7-16(15)18/h1-4,6,8-9,17H,5,7,10H2
InChIKeyCNBQJOKDKSHVIG-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.97
Rot. Bonds2

About 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one

5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one (PubChem CID 68869011) has the molecular formula C16H14O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one
PubChem CID68869011
Molecular FormulaC16H14O2
Molecular Weight238.29 g/mol
Exact Mass238.10
IUPAC Name5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(-c3cccc(CO)c3)ccc21
InChIInChI=1S/C16H14O2/c17-10-11-2-1-3-12(8-11)13-4-6-15-14(9-13)5-7-16(15)18/h1-4,6,8-9,17H,5,7,10H2
InChIKeyCNBQJOKDKSHVIG-UHFFFAOYSA-N
XLogP2.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one (CID 68869011) is 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one is O=C1CCc2cc(-c3cccc(CO)c3)ccc21.
What is the InChIKey of 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one?
The InChIKey is CNBQJOKDKSHVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2/c17-10-11-2-1-3-12(8-11)13-4-6-15-14(9-13)5-7-16(15)18/h1-4,6,8-9,17H,5,7,10H2.
What are the key properties of 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one?
5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one has a molecular weight of 238.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)phenyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 68869011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).