1,3-bis(hydroxymethylidene)inden-2-one

C11H8O3 — CID 71389736

IUPAC1,3-bis(hydroxymethylidene)inden-2-one
SMILESO=C1C(=CO)c2ccccc2C1=CO
InChIInChI=1S/C11H8O3/c12-5-9-7-3-1-2-4-8(7)10(6-13)11(9)14/h1-6,12-13H
InChIKeyHODYSJDPHQTLOV-UHFFFAOYSA-N
MW188.18 g/mol
LogP2.07
Rot. Bonds

About 1,3-bis(hydroxymethylidene)inden-2-one

1,3-bis(hydroxymethylidene)inden-2-one (PubChem CID 71389736) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 1,3-bis(hydroxymethylidene)inden-2-one.

Molecular Properties

Compound Name1,3-bis(hydroxymethylidene)inden-2-one
PubChem CID71389736
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name1,3-bis(hydroxymethylidene)inden-2-one
SMILESO=C1C(=CO)c2ccccc2C1=CO
InChIInChI=1S/C11H8O3/c12-5-9-7-3-1-2-4-8(7)10(6-13)11(9)14/h1-6,12-13H
InChIKeyHODYSJDPHQTLOV-UHFFFAOYSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(hydroxymethylidene)inden-2-one?
The IUPAC name of 1,3-bis(hydroxymethylidene)inden-2-one (CID 71389736) is 1,3-bis(hydroxymethylidene)inden-2-one.
What is the SMILES notation for 1,3-bis(hydroxymethylidene)inden-2-one?
The canonical SMILES for 1,3-bis(hydroxymethylidene)inden-2-one is O=C1C(=CO)c2ccccc2C1=CO.
What is the InChIKey of 1,3-bis(hydroxymethylidene)inden-2-one?
The InChIKey is HODYSJDPHQTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c12-5-9-7-3-1-2-4-8(7)10(6-13)11(9)14/h1-6,12-13H.
What are the key properties of 1,3-bis(hydroxymethylidene)inden-2-one?
1,3-bis(hydroxymethylidene)inden-2-one has a molecular weight of 188.18 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(hydroxymethylidene)inden-2-one is sourced from PubChem (CID 71389736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).