2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione

C16H9ClO4 — CID 9185263

IUPAC2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(O)c(O)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C16H9ClO4/c17-12-6-8(7-13(18)16(12)21)5-11-14(19)9-3-1-2-4-10(9)15(11)20/h1-7,18,21H
InChIKeyHTBLKQCBAFZHJN-UHFFFAOYSA-N
MW300.70 g/mol
LogP3.21
Rot. Bonds1

About 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione

2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione (PubChem CID 9185263) has the molecular formula C16H9ClO4 and a molecular weight of 300.70 g/mol. Its IUPAC name is 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione
PubChem CID9185263
Molecular FormulaC16H9ClO4
Molecular Weight300.70 g/mol
Exact Mass300.02
IUPAC Name2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(O)c(O)c(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C16H9ClO4/c17-12-6-8(7-13(18)16(12)21)5-11-14(19)9-3-1-2-4-10(9)15(11)20/h1-7,18,21H
InChIKeyHTBLKQCBAFZHJN-UHFFFAOYSA-N
XLogP3.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione (CID 9185263) is 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione is O=C1C(=Cc2cc(O)c(O)c(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione?
The InChIKey is HTBLKQCBAFZHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO4/c17-12-6-8(7-13(18)16(12)21)5-11-14(19)9-3-1-2-4-10(9)15(11)20/h1-7,18,21H.
What are the key properties of 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione?
2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione has a molecular weight of 300.70 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione is sourced from PubChem (CID 9185263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).