(Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid

C10H14N2O3 — CID 80579245

IUPAC(Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1ccn(C)c1=O)C(=O)O
InChIInChI=1S/C10H14N2O3/c1-3-8(9(13)14)4-5-12-7-6-11(2)10(12)15/h4,6-7H,3,5H2,1-2H3,(H,13,14)/b8-4-
InChIKeyQNMSCMDDIBTLPM-YWEYNIOJSA-N
MW210.23 g/mol
LogP0.61
Rot. Bonds4

About (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid

(Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid (PubChem CID 80579245) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid
PubChem CID80579245
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid
SMILESCC/C(=C/Cn1ccn(C)c1=O)C(=O)O
InChIInChI=1S/C10H14N2O3/c1-3-8(9(13)14)4-5-12-7-6-11(2)10(12)15/h4,6-7H,3,5H2,1-2H3,(H,13,14)/b8-4-
InChIKeyQNMSCMDDIBTLPM-YWEYNIOJSA-N
XLogP0.61
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid?
The IUPAC name of (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid (CID 80579245) is (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid?
The canonical SMILES for (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid is CC/C(=C/Cn1ccn(C)c1=O)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid?
The InChIKey is QNMSCMDDIBTLPM-YWEYNIOJSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-3-8(9(13)14)4-5-12-7-6-11(2)10(12)15/h4,6-7H,3,5H2,1-2H3,(H,13,14)/b8-4-.
What are the key properties of (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid?
(Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-4-(3-methyl-2-oxoimidazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 80579245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).