7-methylnaphthalene-1,2,4-trione

C11H8O3 — CID 54358418

IUPAC7-methylnaphthalene-1,2,4-trione
SMILESCc1ccc2c(c1)C(=O)C(=O)CC2=O
InChIInChI=1S/C11H8O3/c1-6-2-3-7-8(4-6)11(14)10(13)5-9(7)12/h2-4H,5H2,1H3
InChIKeyUKTHAEQSEJCHEL-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.33
Rot. Bonds

About 7-methylnaphthalene-1,2,4-trione

7-methylnaphthalene-1,2,4-trione (PubChem CID 54358418) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 7-methylnaphthalene-1,2,4-trione.

Molecular Properties

Compound Name7-methylnaphthalene-1,2,4-trione
PubChem CID54358418
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name7-methylnaphthalene-1,2,4-trione
SMILESCc1ccc2c(c1)C(=O)C(=O)CC2=O
InChIInChI=1S/C11H8O3/c1-6-2-3-7-8(4-6)11(14)10(13)5-9(7)12/h2-4H,5H2,1H3
InChIKeyUKTHAEQSEJCHEL-UHFFFAOYSA-N
XLogP1.33
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3H-indene-1,2-dione
CID 20530104
5-methyl-3-methylideneinden-1-one
CID 153330245
cobalt;bis(naphthalene-1,2,4-trione)
CID 70554472
5,6-dimethylindene-1,3-dione
CID 15140857
3-(3,7-dimethyl-1,4-dioxonaphthalen-2-yl)-2,6-dimethylnaphthalene-1,4-dione
CID 59053380
2-methyl-7-sulfanylfluoren-9-one
CID 148861091
1,7-dimethylphenanthrene-9,10-dione;ethane
CID 54539649
5,14-dimethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 10537791
(2E)-2-isocyano-2-(6-methyl-3-oxoinden-1-ylidene)acetonitrile
CID 172525597
3-methyl-10-sulfanylideneanthracen-9-one
CID 139845298
5-methyl-16-propan-2-ylhexacyclo[10.10.2.02,7.09,23.014,19.020,24]tetracosa-1(23),2(7),3,5,9,11,14(19),15,17,20(24),21-undecaene-8,13-dione
CID 89104255
2,7-dimethyl-9-oxofluorene-4-carbonitrile
CID 58490125

Frequently Asked Questions

What is the IUPAC name of 7-methylnaphthalene-1,2,4-trione?
The IUPAC name of 7-methylnaphthalene-1,2,4-trione (CID 54358418) is 7-methylnaphthalene-1,2,4-trione.
What is the SMILES notation for 7-methylnaphthalene-1,2,4-trione?
The canonical SMILES for 7-methylnaphthalene-1,2,4-trione is Cc1ccc2c(c1)C(=O)C(=O)CC2=O.
What is the InChIKey of 7-methylnaphthalene-1,2,4-trione?
The InChIKey is UKTHAEQSEJCHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-6-2-3-7-8(4-6)11(14)10(13)5-9(7)12/h2-4H,5H2,1H3.
What are the key properties of 7-methylnaphthalene-1,2,4-trione?
7-methylnaphthalene-1,2,4-trione has a molecular weight of 188.18 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylnaphthalene-1,2,4-trione is sourced from PubChem (CID 54358418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).