(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid

C9H12N2O4 — CID 62342125

IUPAC(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCC1(C)NC(=O)N(C/C=C/C(=O)O)C1=O
InChIInChI=1S/C9H12N2O4/c1-9(2)7(14)11(8(15)10-9)5-3-4-6(12)13/h3-4H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+
InChIKeyCIVCAJJLWNDNBC-ONEGZZNKSA-N
MW212.20 g/mol
LogP-0.04
Rot. Bonds3

About (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid

(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (PubChem CID 62342125) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
PubChem CID62342125
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid
SMILESCC1(C)NC(=O)N(C/C=C/C(=O)O)C1=O
InChIInChI=1S/C9H12N2O4/c1-9(2)7(14)11(8(15)10-9)5-3-4-6(12)13/h3-4H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+
InChIKeyCIVCAJJLWNDNBC-ONEGZZNKSA-N
XLogP-0.04
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid (CID 62342125) is (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is CC1(C)NC(=O)N(C/C=C/C(=O)O)C1=O.
What is the InChIKey of (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
The InChIKey is CIVCAJJLWNDNBC-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2)7(14)11(8(15)10-9)5-3-4-6(12)13/h3-4H,5H2,1-2H3,(H,10,15)(H,12,13)/b4-3+.
What are the key properties of (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid?
(E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 62342125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).