2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione

C12H9ClO3 — CID 13412780

IUPAC2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(Cl)C2=O
InChIInChI=1S/C12H9ClO3/c1-6-3-7-11(10(4-6)16-2)9(14)5-8(13)12(7)15/h3-5H,1-2H3
InChIKeyFJVDXTUACFXISP-UHFFFAOYSA-N
MW236.65 g/mol
LogP2.51
Rot. Bonds1

About 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione

2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione (PubChem CID 13412780) has the molecular formula C12H9ClO3 and a molecular weight of 236.65 g/mol. Its IUPAC name is 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione
PubChem CID13412780
Molecular FormulaC12H9ClO3
Molecular Weight236.65 g/mol
Exact Mass236.02
IUPAC Name2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=C(Cl)C2=O
InChIInChI=1S/C12H9ClO3/c1-6-3-7-11(10(4-6)16-2)9(14)5-8(13)12(7)15/h3-5H,1-2H3
InChIKeyFJVDXTUACFXISP-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.65
LogP ≤ 52.51
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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Related Compounds

5-methoxy-7-methyl-2-(1,4,5-trimethoxy-7-methylnaphthalen-2-yl)naphthalene-1,4-dione
CID 52942040
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
2-butyl-5,7-dimethoxynaphthalene-1,4-dione
CID 10683720
3-chloro-5,8-dimethoxyphenanthrene-1,4-dione
CID 44550924
ethyl 5,7-dimethoxy-1,4-dioxonaphthalene-2-carboxylate
CID 102153258
3-amino-2-(7-amino-1-methoxy-3-methyl-5,8-dioxonaphthalen-2-yl)-5-methoxy-7-methylnaphthalene-1,4-dione
CID 25111917
5,7-dichloro-2-methoxynaphthalene-1,4-dione
CID 15029633
2-chloro-3-methoxy-5-methylbenzenesulfonyl chloride
CID 84708500
2,5-dichloro-3-(5,6-dimethoxy-1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 11824327
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
2-(2,3-dimethoxy-5-methylphenyl)-6-methyl-1H-pyridin-4-one
CID 169250098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione?
The IUPAC name of 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione (CID 13412780) is 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione is COc1cc(C)cc2c1C(=O)C=C(Cl)C2=O.
What is the InChIKey of 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione?
The InChIKey is FJVDXTUACFXISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO3/c1-6-3-7-11(10(4-6)16-2)9(14)5-8(13)12(7)15/h3-5H,1-2H3.
What are the key properties of 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione?
2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione has a molecular weight of 236.65 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 13412780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).