2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid

C11H12N2O8 — CID 174331638

IUPAC2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1cnc(C(CC(=O)O)C(=O)O)[nH]1
InChIInChI=1S/C11H12N2O8/c14-7(15)1-4(10(18)19)6-3-12-9(13-6)5(11(20)21)2-8(16)17/h3-5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyVWACMSTZSCPVSI-UHFFFAOYSA-N
MW300.22 g/mol
LogP-0.30
Rot. Bonds8

About 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid

2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid (PubChem CID 174331638) has the molecular formula C11H12N2O8 and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
PubChem CID174331638
Molecular FormulaC11H12N2O8
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1cnc(C(CC(=O)O)C(=O)O)[nH]1
InChIInChI=1S/C11H12N2O8/c14-7(15)1-4(10(18)19)6-3-12-9(13-6)5(11(20)21)2-8(16)17/h3-5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyVWACMSTZSCPVSI-UHFFFAOYSA-N
XLogP-0.30
TPSA177.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
The IUPAC name of 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid (CID 174331638) is 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid.
What is the SMILES notation for 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
The canonical SMILES for 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid is O=C(O)CC(C(=O)O)c1cnc(C(CC(=O)O)C(=O)O)[nH]1.
What is the InChIKey of 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
The InChIKey is VWACMSTZSCPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O8/c14-7(15)1-4(10(18)19)6-3-12-9(13-6)5(11(20)21)2-8(16)17/h3-5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid has a molecular weight of 300.22 g/mol, XLogP of -0.30, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid is sourced from PubChem (CID 174331638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).