3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid

C9H14N2O3 — CID 69130120

IUPAC3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCN1C=NC(=O)C1
InChIInChI=1S/C5H8N2O.C4H6O2/c1-2-7-3-5(8)6-4-7;1-3(2)4(5)6/h4H,2-3H2,1H3;1H2,2H3,(H,5,6)
InChIKeyMXISUPBWWTUAAF-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds2

About 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid

3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid (PubChem CID 69130120) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid
PubChem CID69130120
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCN1C=NC(=O)C1
InChIInChI=1S/C5H8N2O.C4H6O2/c1-2-7-3-5(8)6-4-7;1-3(2)4(5)6/h4H,2-3H2,1H3;1H2,2H3,(H,5,6)
InChIKeyMXISUPBWWTUAAF-UHFFFAOYSA-N
XLogP0.52
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid?
The IUPAC name of 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid (CID 69130120) is 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid?
The canonical SMILES for 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCN1C=NC(=O)C1.
What is the InChIKey of 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid?
The InChIKey is MXISUPBWWTUAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O.C4H6O2/c1-2-7-3-5(8)6-4-7;1-3(2)4(5)6/h4H,2-3H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid?
3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4H-imidazol-5-one;2-methylprop-2-enoic acid is sourced from PubChem (CID 69130120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).