1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione

C13H7NO5 — CID 88791034

IUPAC1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc3c(c2)C(=O)OC3=O)C1=O
InChIInChI=1S/C13H7NO5/c1-6-4-10(15)14(11(6)16)7-2-3-8-9(5-7)13(18)19-12(8)17/h2-5H,1H3
InChIKeySFTBZVCNGHKBHA-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.82
Rot. Bonds1

About 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione

1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione (PubChem CID 88791034) has the molecular formula C13H7NO5 and a molecular weight of 257.20 g/mol. Its IUPAC name is 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione
PubChem CID88791034
Molecular FormulaC13H7NO5
Molecular Weight257.20 g/mol
Exact Mass257.03
IUPAC Name1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione
SMILESCC1=CC(=O)N(c2ccc3c(c2)C(=O)OC3=O)C1=O
InChIInChI=1S/C13H7NO5/c1-6-4-10(15)14(11(6)16)7-2-3-8-9(5-7)13(18)19-12(8)17/h2-5H,1H3
InChIKeySFTBZVCNGHKBHA-UHFFFAOYSA-N
XLogP0.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dimethylpyrrole-2,5-dione
CID 54030521
1-(3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 880984
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzene-1,2-dicarbonitrile
CID 114001948
1-(2,3-dihydro-1H-inden-5-yl)-3-methylpyrrole-2,5-dione
CID 43236256
1-[3-(hydroxymethyl)phenyl]-3-methylpyrrole-2,5-dione
CID 61207713
3-(3-methyl-2,5-dioxopyrrol-1-yl)benzamide
CID 113224926
1-(4-amino-3-methoxyphenyl)-3-methylpyrrole-2,5-dione
CID 61350366
1-[4-(dimethylamino)phenyl]-3-methylpyrrole-2,5-dione
CID 43617146
3-methyl-1-(1,2,3,4-tetrahydroquinolin-7-yl)pyrrole-2,5-dione
CID 63929987
2-chloro-4-(3-methyl-2,5-dioxopyrrol-1-yl)benzonitrile
CID 43237080
1-[3-[[3,5-bis(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]disulfanyl]-5-(3-methyl-2,5-dioxopyrrol-1-yl)phenyl]-3-methylpyrrole-2,5-dione
CID 54501100
4-(3-methyl-2,5-dioxopyrrol-1-yl)benzoate
CID 26580205

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione (CID 88791034) is 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione is CC1=CC(=O)N(c2ccc3c(c2)C(=O)OC3=O)C1=O.
What is the InChIKey of 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione?
The InChIKey is SFTBZVCNGHKBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7NO5/c1-6-4-10(15)14(11(6)16)7-2-3-8-9(5-7)13(18)19-12(8)17/h2-5H,1H3.
What are the key properties of 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione?
1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione has a molecular weight of 257.20 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxo-2-benzofuran-5-yl)-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 88791034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).