2-chloro-3-methoxynaphthalene-1,4-dione

C11H7ClO3 — CID 27459

IUPAC2-chloro-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7ClO3/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5H,1H3
InChIKeyMLABDRCTCNEFPX-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.16
Rot. Bonds1

About 2-chloro-3-methoxynaphthalene-1,4-dione

2-chloro-3-methoxynaphthalene-1,4-dione (PubChem CID 27459) has the molecular formula C11H7ClO3 and a molecular weight of 222.63 g/mol. Its IUPAC name is 2-chloro-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-methoxynaphthalene-1,4-dione
PubChem CID27459
Molecular FormulaC11H7ClO3
Molecular Weight222.63 g/mol
Exact Mass222.01
IUPAC Name2-chloro-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H7ClO3/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5H,1H3
InChIKeyMLABDRCTCNEFPX-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-methoxynaphthalene-1,4-dione (CID 27459) is 2-chloro-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-methoxynaphthalene-1,4-dione is COC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-chloro-3-methoxynaphthalene-1,4-dione?
The InChIKey is MLABDRCTCNEFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO3/c1-15-11-8(12)9(13)6-4-2-3-5-7(6)10(11)14/h2-5H,1H3.
What are the key properties of 2-chloro-3-methoxynaphthalene-1,4-dione?
2-chloro-3-methoxynaphthalene-1,4-dione has a molecular weight of 222.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 27459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).