1-propylimidazole-4,5-dicarboxylic acid

C8H10N2O4 — CID 15047454

IUPAC1-propylimidazole-4,5-dicarboxylic acid
SMILESCCCn1cnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-3-10-4-9-5(7(11)12)6(10)8(13)14/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyXGQSSRIZGMFSBD-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.69
Rot. Bonds4

About 1-propylimidazole-4,5-dicarboxylic acid

1-propylimidazole-4,5-dicarboxylic acid (PubChem CID 15047454) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1-propylimidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-propylimidazole-4,5-dicarboxylic acid
PubChem CID15047454
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1-propylimidazole-4,5-dicarboxylic acid
SMILESCCCn1cnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C8H10N2O4/c1-2-3-10-4-9-5(7(11)12)6(10)8(13)14/h4H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyXGQSSRIZGMFSBD-UHFFFAOYSA-N
XLogP0.69
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-propylimidazole-4,5-dicarboxylic acid?
The IUPAC name of 1-propylimidazole-4,5-dicarboxylic acid (CID 15047454) is 1-propylimidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-propylimidazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-propylimidazole-4,5-dicarboxylic acid is CCCn1cnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-propylimidazole-4,5-dicarboxylic acid?
The InChIKey is XGQSSRIZGMFSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-2-3-10-4-9-5(7(11)12)6(10)8(13)14/h4H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 1-propylimidazole-4,5-dicarboxylic acid?
1-propylimidazole-4,5-dicarboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylimidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 15047454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).