5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione

C13H12O3 — CID 123164993

IUPAC5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione
SMILESCc1cc2c(cc1C1(C)CC1)C(=O)OC2=O
InChIInChI=1S/C13H12O3/c1-7-5-8-9(12(15)16-11(8)14)6-10(7)13(2)3-4-13/h5-6H,3-4H2,1-2H3
InChIKeyYVGLBMSSPUJFSC-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.36
Rot. Bonds1

About 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione

5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione (PubChem CID 123164993) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione
PubChem CID123164993
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione
SMILESCc1cc2c(cc1C1(C)CC1)C(=O)OC2=O
InChIInChI=1S/C13H12O3/c1-7-5-8-9(12(15)16-11(8)14)6-10(7)13(2)3-4-13/h5-6H,3-4H2,1-2H3
InChIKeyYVGLBMSSPUJFSC-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11,11,22,22-tetramethyl-18-methylidene-6,17-dioxahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-2,4(8),9,13,15(19),20-hexaene-5,7,16-trione
CID 161394033
2-(1-methylcyclopropyl)benzaldehyde
CID 118117463
cyclohexane;5-methyl-2-benzofuran-1,3-dione
CID 88623758
4,10-dihydro-[2]benzofuro[5,6-f][2]benzofuran-1,3,6,8-tetrone
CID 89362654
2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane
CID 163656399
5,6-diethyl-2-benzofuran-1,3-dione
CID 86603556
acetyl 6-methyl-1,3-dioxo-2-benzofuran-5-carboxylate
CID 126659778
5-methyl-6-[(6-methyl-1-methylidene-3-oxo-2-benzofuran-5-yl)methyl]-2-benzofuran-1,3-dione
CID 54291085
12-hydroxy-12-methoxy-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
CID 144517583
4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde
CID 91108589
furo[3,4-d][1,3]dioxole-4,6-dione
CID 122223194
6-oxatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 4669379

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione (CID 123164993) is 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione is Cc1cc2c(cc1C1(C)CC1)C(=O)OC2=O.
What is the InChIKey of 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione?
The InChIKey is YVGLBMSSPUJFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-7-5-8-9(12(15)16-11(8)14)6-10(7)13(2)3-4-13/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione?
5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione has a molecular weight of 216.24 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(1-methylcyclopropyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 123164993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).