2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde

C11H12O2 — CID 126997325

IUPAC2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde
SMILESO=CC1(CO)Cc2ccccc2C1
InChIInChI=1S/C11H12O2/c12-7-11(8-13)5-9-3-1-2-4-10(9)6-11/h1-4,7,13H,5-6,8H2
InChIKeyDTGXWNMOPCTBLI-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.96
Rot. Bonds2

About 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde

2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde (PubChem CID 126997325) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde
PubChem CID126997325
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde
SMILESO=CC1(CO)Cc2ccccc2C1
InChIInChI=1S/C11H12O2/c12-7-11(8-13)5-9-3-1-2-4-10(9)6-11/h1-4,7,13H,5-6,8H2
InChIKeyDTGXWNMOPCTBLI-UHFFFAOYSA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde?
The IUPAC name of 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde (CID 126997325) is 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde.
What is the SMILES notation for 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde?
The canonical SMILES for 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde is O=CC1(CO)Cc2ccccc2C1.
What is the InChIKey of 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde?
The InChIKey is DTGXWNMOPCTBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-7-11(8-13)5-9-3-1-2-4-10(9)6-11/h1-4,7,13H,5-6,8H2.
What are the key properties of 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde?
2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde has a molecular weight of 176.22 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,3-dihydroindene-2-carbaldehyde is sourced from PubChem (CID 126997325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).