2-imidazol-1-ylbutanedioic acid

C7H8N2O4 — CID 3112384

IUPAC2-imidazol-1-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)n1ccnc1
InChIInChI=1S/C7H8N2O4/c10-6(11)3-5(7(12)13)9-2-1-8-4-9/h1-2,4-5H,3H2,(H,10,11)(H,12,13)
InChIKeyXDEYGEMCCIXMQL-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.02
Rot. Bonds4

About 2-imidazol-1-ylbutanedioic acid

2-imidazol-1-ylbutanedioic acid (PubChem CID 3112384) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-imidazol-1-ylbutanedioic acid.

Molecular Properties

Compound Name2-imidazol-1-ylbutanedioic acid
PubChem CID3112384
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-imidazol-1-ylbutanedioic acid
SMILESO=C(O)CC(C(=O)O)n1ccnc1
InChIInChI=1S/C7H8N2O4/c10-6(11)3-5(7(12)13)9-2-1-8-4-9/h1-2,4-5H,3H2,(H,10,11)(H,12,13)
InChIKeyXDEYGEMCCIXMQL-UHFFFAOYSA-N
XLogP-0.02
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylbutanedioic acid?
The IUPAC name of 2-imidazol-1-ylbutanedioic acid (CID 3112384) is 2-imidazol-1-ylbutanedioic acid.
What is the SMILES notation for 2-imidazol-1-ylbutanedioic acid?
The canonical SMILES for 2-imidazol-1-ylbutanedioic acid is O=C(O)CC(C(=O)O)n1ccnc1.
What is the InChIKey of 2-imidazol-1-ylbutanedioic acid?
The InChIKey is XDEYGEMCCIXMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-6(11)3-5(7(12)13)9-2-1-8-4-9/h1-2,4-5H,3H2,(H,10,11)(H,12,13).
What are the key properties of 2-imidazol-1-ylbutanedioic acid?
2-imidazol-1-ylbutanedioic acid has a molecular weight of 184.15 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylbutanedioic acid is sourced from PubChem (CID 3112384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).