5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid

C8H8N2O4 — CID 174390840

IUPAC5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid
SMILESC=CCc1[nH]c(C(=O)O)nc1C(=O)O
InChIInChI=1S/C8H8N2O4/c1-2-3-4-5(7(11)12)10-6(9-4)8(13)14/h2H,1,3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyQECQJQLSZSUWKO-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.53
Rot. Bonds4

About 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid

5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid (PubChem CID 174390840) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid.

Molecular Properties

Compound Name5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid
PubChem CID174390840
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid
SMILESC=CCc1[nH]c(C(=O)O)nc1C(=O)O
InChIInChI=1S/C8H8N2O4/c1-2-3-4-5(7(11)12)10-6(9-4)8(13)14/h2H,1,3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyQECQJQLSZSUWKO-UHFFFAOYSA-N
XLogP0.53
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid?
The IUPAC name of 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid (CID 174390840) is 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid.
What is the SMILES notation for 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid?
The canonical SMILES for 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid is C=CCc1[nH]c(C(=O)O)nc1C(=O)O.
What is the InChIKey of 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid?
The InChIKey is QECQJQLSZSUWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-2-3-4-5(7(11)12)10-6(9-4)8(13)14/h2H,1,3H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid?
5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-1H-imidazole-2,4-dicarboxylic acid is sourced from PubChem (CID 174390840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).