5-chloro-2-ethoxynaphthalene-1,4-dione

C12H9ClO3 — CID 19909044

IUPAC5-chloro-2-ethoxynaphthalene-1,4-dione
SMILESCCOC1=CC(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C12H9ClO3/c1-2-16-10-6-9(14)11-7(12(10)15)4-3-5-8(11)13/h3-6H,2H2,1H3
InChIKeyZQDTZKGUHASFEI-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.64
Rot. Bonds2

About 5-chloro-2-ethoxynaphthalene-1,4-dione

5-chloro-2-ethoxynaphthalene-1,4-dione (PubChem CID 19909044) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 5-chloro-2-ethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name5-chloro-2-ethoxynaphthalene-1,4-dione
PubChem CID19909044
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name5-chloro-2-ethoxynaphthalene-1,4-dione
SMILESCCOC1=CC(=O)c2c(Cl)cccc2C1=O
InChIInChI=1S/C12H9ClO3/c1-2-16-10-6-9(14)11-7(12(10)15)4-3-5-8(11)13/h3-6H,2H2,1H3
InChIKeyZQDTZKGUHASFEI-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxynaphthalene-1,4-dione?
The IUPAC name of 5-chloro-2-ethoxynaphthalene-1,4-dione (CID 19909044) is 5-chloro-2-ethoxynaphthalene-1,4-dione.
What is the SMILES notation for 5-chloro-2-ethoxynaphthalene-1,4-dione?
The canonical SMILES for 5-chloro-2-ethoxynaphthalene-1,4-dione is CCOC1=CC(=O)c2c(Cl)cccc2C1=O.
What is the InChIKey of 5-chloro-2-ethoxynaphthalene-1,4-dione?
The InChIKey is ZQDTZKGUHASFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c1-2-16-10-6-9(14)11-7(12(10)15)4-3-5-8(11)13/h3-6H,2H2,1H3.
What are the key properties of 5-chloro-2-ethoxynaphthalene-1,4-dione?
5-chloro-2-ethoxynaphthalene-1,4-dione has a molecular weight of 236.65 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxynaphthalene-1,4-dione is sourced from PubChem (CID 19909044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).