2-(chloromethoxy)naphthalene-1,4-dione

C11H7ClO3 — CID 139943369

IUPAC2-(chloromethoxy)naphthalene-1,4-dione
SMILESO=C1C=C(OCCl)C(=O)c2ccccc21
InChIInChI=1S/C11H7ClO3/c12-6-15-10-5-9(13)7-3-1-2-4-8(7)11(10)14/h1-5H,6H2
InChIKeyYJNGIQNROXCAFD-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.16
Rot. Bonds2

About 2-(chloromethoxy)naphthalene-1,4-dione

2-(chloromethoxy)naphthalene-1,4-dione (PubChem CID 139943369) has the molecular formula C11H7ClO3 and a molecular weight of 222.63 g/mol. Its IUPAC name is 2-(chloromethoxy)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(chloromethoxy)naphthalene-1,4-dione
PubChem CID139943369
Molecular FormulaC11H7ClO3
Molecular Weight222.63 g/mol
Exact Mass222.01
IUPAC Name2-(chloromethoxy)naphthalene-1,4-dione
SMILESO=C1C=C(OCCl)C(=O)c2ccccc21
InChIInChI=1S/C11H7ClO3/c12-6-15-10-5-9(13)7-3-1-2-4-8(7)11(10)14/h1-5H,6H2
InChIKeyYJNGIQNROXCAFD-UHFFFAOYSA-N
XLogP2.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methoxy]naphthalene-1,4-dione
CID 139943473
(1,4-dioxonaphthalen-2-yl) formate
CID 175556159
2-(3-methyl-4-phosphanylbutoxy)naphthalene-1,4-dione
CID 144551872
2-cyclopropyloxynaphthalene-1,4-dione
CID 139943522
(1,4-dioxonaphthalen-2-yl) benzenesulfonate
CID 23275962
2-chloronaphthalene-1,4-dione
CID 12503870
2-cycloheptyloxynaphthalene-1,4-dione
CID 177248669
2-chloronaphthalene-1,4-dione;sulfane
CID 174978325
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
5-chloro-2-ethoxynaphthalene-1,4-dione
CID 19909044
2-methylnaphthalene-1,4-dione
CID 102070817
2-[2-(chloromethylsulfanyl)ethyl]naphthalene-1,4-dione
CID 139943427

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethoxy)naphthalene-1,4-dione?
The IUPAC name of 2-(chloromethoxy)naphthalene-1,4-dione (CID 139943369) is 2-(chloromethoxy)naphthalene-1,4-dione.
What is the SMILES notation for 2-(chloromethoxy)naphthalene-1,4-dione?
The canonical SMILES for 2-(chloromethoxy)naphthalene-1,4-dione is O=C1C=C(OCCl)C(=O)c2ccccc21.
What is the InChIKey of 2-(chloromethoxy)naphthalene-1,4-dione?
The InChIKey is YJNGIQNROXCAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClO3/c12-6-15-10-5-9(13)7-3-1-2-4-8(7)11(10)14/h1-5H,6H2.
What are the key properties of 2-(chloromethoxy)naphthalene-1,4-dione?
2-(chloromethoxy)naphthalene-1,4-dione has a molecular weight of 222.63 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethoxy)naphthalene-1,4-dione is sourced from PubChem (CID 139943369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).