5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

C11H9NO5 — CID 54907820

IUPAC5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2C(=O)C=CC2=O)cc1C(=O)O
InChIInChI=1S/C11H9NO5/c1-6-8(11(15)16)4-7(17-6)5-12-9(13)2-3-10(12)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyFEKYCDQUNFCADT-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.71
Rot. Bonds3

About 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 54907820) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID54907820
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CN2C(=O)C=CC2=O)cc1C(=O)O
InChIInChI=1S/C11H9NO5/c1-6-8(11(15)16)4-7(17-6)5-12-9(13)2-3-10(12)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyFEKYCDQUNFCADT-UHFFFAOYSA-N
XLogP0.71
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dioxopiperidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 43477336
2-methyl-5-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 62880491
5-(azepan-1-ylmethyl)-2-methylfuran-3-carboxylic acid
CID 43477377
5-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 22108050
2-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477289
2-methyl-5-[(2-oxoimidazolidin-1-yl)methyl]furan-3-carboxylic acid
CID 61023796
2-methyl-5-[(4-methyl-2-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 62961234
2-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 79936785
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
2-methyl-5-[(2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477298
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 43586208
5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 103356685

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid (CID 54907820) is 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CN2C(=O)C=CC2=O)cc1C(=O)O.
What is the InChIKey of 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is FEKYCDQUNFCADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-6-8(11(15)16)4-7(17-6)5-12-9(13)2-3-10(12)14/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dioxopyrrol-1-yl)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 54907820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).