(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid

C9H9NO4 — CID 38353904

IUPAC(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3-
InChIKeyNFDKQFGUQFNACT-UTCJRWHESA-N
MW195.17 g/mol
LogP0.29
Rot. Bonds2

About (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid

(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid (PubChem CID 38353904) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
PubChem CID38353904
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid
SMILESC/C=C(/C(=O)O)N1C(=O)C=C(C)C1=O
InChIInChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3-
InChIKeyNFDKQFGUQFNACT-UTCJRWHESA-N
XLogP0.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid (CID 38353904) is (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid is C/C=C(/C(=O)O)N1C(=O)C=C(C)C1=O.
What is the InChIKey of (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
The InChIKey is NFDKQFGUQFNACT-UTCJRWHESA-N. The full InChI is InChI=1S/C9H9NO4/c1-3-6(9(13)14)10-7(11)4-5(2)8(10)12/h3-4H,1-2H3,(H,13,14)/b6-3-.
What are the key properties of (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid?
(Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-methyl-2,5-dioxopyrrol-1-yl)but-2-enoic acid is sourced from PubChem (CID 38353904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).