5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione

C13H13NO4 — CID 123205780

IUPAC5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione
SMILESC/N=C1\CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C13H13NO4/c1-14-7-6-8(15)11-9(17-2)4-5-10(18-3)12(11)13(7)16/h4-5H,6H2,1-3H3/b14-7+
InChIKeyFWLIEGLFAPHSLF-VGOFMYFVSA-N
MW247.25 g/mol
LogP1.54
Rot. Bonds2

About 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione

5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione (PubChem CID 123205780) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione
PubChem CID123205780
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione
SMILESC/N=C1\CC(=O)c2c(OC)ccc(OC)c2C1=O
InChIInChI=1S/C13H13NO4/c1-14-7-6-8(15)11-9(17-2)4-5-10(18-3)12(11)13(7)16/h4-5H,6H2,1-3H3/b14-7+
InChIKeyFWLIEGLFAPHSLF-VGOFMYFVSA-N
XLogP1.54
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hexylimino-5,8-dimethoxynaphthalene-1,4-dione
CID 123531449
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
2-bromo-5,8-dimethoxy-3-methylnaphthalene-1,4-dione
CID 628531
4,9-dimethoxy-3-methyl-2,3-dihydrophenalen-1-one
CID 12943493
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
5,8-dimethoxy-2-propan-2-yl-3-sulfanylnaphthalene-1,4-dione
CID 175116593
4,13,22-trimethoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaene
CID 10694042
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
4-methoxy-3-methylideneinden-1-one
CID 14973064
6,9-dimethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 62729703

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione?
The IUPAC name of 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione (CID 123205780) is 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione?
The canonical SMILES for 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione is C/N=C1\CC(=O)c2c(OC)ccc(OC)c2C1=O.
What is the InChIKey of 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione?
The InChIKey is FWLIEGLFAPHSLF-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-7-6-8(15)11-9(17-2)4-5-10(18-3)12(11)13(7)16/h4-5H,6H2,1-3H3/b14-7+.
What are the key properties of 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione?
5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione has a molecular weight of 247.25 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethoxy-2-methyliminonaphthalene-1,4-dione is sourced from PubChem (CID 123205780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).