2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione

C11H5Cl3O2 — CID 10016263

IUPAC2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2cc(CCl)ccc21
InChIInChI=1S/C11H5Cl3O2/c12-4-5-1-2-6-7(3-5)11(16)9(14)8(13)10(6)15/h1-3H,4H2
InChIKeyVJLOBCYXSXILOB-UHFFFAOYSA-N
MW275.52 g/mol
LogP3.49
Rot. Bonds1

About 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione

2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione (PubChem CID 10016263) has the molecular formula C11H5Cl3O2 and a molecular weight of 275.52 g/mol. Its IUPAC name is 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione
PubChem CID10016263
Molecular FormulaC11H5Cl3O2
Molecular Weight275.52 g/mol
Exact Mass273.94
IUPAC Name2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)c2cc(CCl)ccc21
InChIInChI=1S/C11H5Cl3O2/c12-4-5-1-2-6-7(3-5)11(16)9(14)8(13)10(6)15/h1-3H,4H2
InChIKeyVJLOBCYXSXILOB-UHFFFAOYSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.52
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione?
The IUPAC name of 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione (CID 10016263) is 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione?
The canonical SMILES for 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)c2cc(CCl)ccc21.
What is the InChIKey of 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione?
The InChIKey is VJLOBCYXSXILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl3O2/c12-4-5-1-2-6-7(3-5)11(16)9(14)8(13)10(6)15/h1-3H,4H2.
What are the key properties of 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione?
2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione has a molecular weight of 275.52 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-6-(chloromethyl)naphthalene-1,4-dione is sourced from PubChem (CID 10016263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).