3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione

C15H14N2O4 — CID 147237842

IUPAC3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione
SMILESCc1cccc2[nH]c(=O)n(C3CCC(=O)CC3=O)c(=O)c12
InChIInChI=1S/C15H14N2O4/c1-8-3-2-4-10-13(8)14(20)17(15(21)16-10)11-6-5-9(18)7-12(11)19/h2-4,11H,5-7H2,1H3,(H,16,21)
InChIKeyCKEKOMNHXQKGRA-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.86
Rot. Bonds1

About 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione

3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione (PubChem CID 147237842) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione
PubChem CID147237842
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione
SMILESCc1cccc2[nH]c(=O)n(C3CCC(=O)CC3=O)c(=O)c12
InChIInChI=1S/C15H14N2O4/c1-8-3-2-4-10-13(8)14(20)17(15(21)16-10)11-6-5-9(18)7-12(11)19/h2-4,11H,5-7H2,1H3,(H,16,21)
InChIKeyCKEKOMNHXQKGRA-UHFFFAOYSA-N
XLogP0.86
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione (CID 147237842) is 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione is Cc1cccc2[nH]c(=O)n(C3CCC(=O)CC3=O)c(=O)c12.
What is the InChIKey of 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione?
The InChIKey is CKEKOMNHXQKGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-8-3-2-4-10-13(8)14(20)17(15(21)16-10)11-6-5-9(18)7-12(11)19/h2-4,11H,5-7H2,1H3,(H,16,21).
What are the key properties of 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione?
3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione has a molecular weight of 286.29 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxocyclohexyl)-5-methyl-1H-quinazoline-2,4-dione is sourced from PubChem (CID 147237842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).