5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione

C12H9ClO5 — CID 82254523

IUPAC5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione
SMILESCOc1cc(Cl)c2c(c1OC)C(=O)C(=O)C=C2O
InChIInChI=1S/C12H9ClO5/c1-17-8-3-5(13)9-6(14)4-7(15)11(16)10(9)12(8)18-2/h3-4,14H,1-2H3
InChIKeyQWVLXKPICPKNKP-UHFFFAOYSA-N
MW268.65 g/mol
LogP2.02
Rot. Bonds2

About 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione

5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione (PubChem CID 82254523) has the molecular formula C12H9ClO5 and a molecular weight of 268.65 g/mol. Its IUPAC name is 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione.

Molecular Properties

Compound Name5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione
PubChem CID82254523
Molecular FormulaC12H9ClO5
Molecular Weight268.65 g/mol
Exact Mass268.01
IUPAC Name5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione
SMILESCOc1cc(Cl)c2c(c1OC)C(=O)C(=O)C=C2O
InChIInChI=1S/C12H9ClO5/c1-17-8-3-5(13)9-6(14)4-7(15)11(16)10(9)12(8)18-2/h3-4,14H,1-2H3
InChIKeyQWVLXKPICPKNKP-UHFFFAOYSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.65
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione?
The IUPAC name of 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione (CID 82254523) is 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione.
What is the SMILES notation for 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione?
The canonical SMILES for 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione is COc1cc(Cl)c2c(c1OC)C(=O)C(=O)C=C2O.
What is the InChIKey of 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione?
The InChIKey is QWVLXKPICPKNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO5/c1-17-8-3-5(13)9-6(14)4-7(15)11(16)10(9)12(8)18-2/h3-4,14H,1-2H3.
What are the key properties of 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione?
5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione has a molecular weight of 268.65 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-hydroxy-7,8-dimethoxynaphthalene-1,2-dione is sourced from PubChem (CID 82254523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).