(2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione

C10H4Cl2O3 — CID 58747261

IUPAC(2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione
SMILESO=C1/C(=C/O)C(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C10H4Cl2O3/c11-4-1-5-8(7(12)2-4)10(15)6(3-13)9(5)14/h1-3,13H/b6-3-
InChIKeyZJQUJEIGQBRAHA-UTCJRWHESA-N
MW243.04 g/mol
LogP2.81
Rot. Bonds

About (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione

(2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione (PubChem CID 58747261) has the molecular formula C10H4Cl2O3 and a molecular weight of 243.04 g/mol. Its IUPAC name is (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione.

Molecular Properties

Compound Name(2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione
PubChem CID58747261
Molecular FormulaC10H4Cl2O3
Molecular Weight243.04 g/mol
Exact Mass241.95
IUPAC Name(2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione
SMILESO=C1/C(=C/O)C(=O)c2c(Cl)cc(Cl)cc21
InChIInChI=1S/C10H4Cl2O3/c11-4-1-5-8(7(12)2-4)10(15)6(3-13)9(5)14/h1-3,13H/b6-3-
InChIKeyZJQUJEIGQBRAHA-UTCJRWHESA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.04
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', '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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione?
The IUPAC name of (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione (CID 58747261) is (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione.
What is the SMILES notation for (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione?
The canonical SMILES for (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione is O=C1/C(=C/O)C(=O)c2c(Cl)cc(Cl)cc21.
What is the InChIKey of (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione?
The InChIKey is ZJQUJEIGQBRAHA-UTCJRWHESA-N. The full InChI is InChI=1S/C10H4Cl2O3/c11-4-1-5-8(7(12)2-4)10(15)6(3-13)9(5)14/h1-3,13H/b6-3-.
What are the key properties of (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione?
(2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione has a molecular weight of 243.04 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dichloro-2-(hydroxymethylidene)indene-1,3-dione is sourced from PubChem (CID 58747261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).