bis(1H-imidazole);2-oxopentanedioic acid

C11H14N4O5 — CID 21121834

IUPACbis(1H-imidazole);2-oxopentanedioic acid
SMILESO=C(O)CCC(=O)C(=O)O.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C5H6O5.2C3H4N2/c6-3(5(9)10)1-2-4(7)8;2*1-2-5-3-4-1/h1-2H2,(H,7,8)(H,9,10);2*1-3H,(H,4,5)
InChIKeyFTXJWDMDTPNWFO-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.32
Rot. Bonds4

About bis(1H-imidazole);2-oxopentanedioic acid

bis(1H-imidazole);2-oxopentanedioic acid (PubChem CID 21121834) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is bis(1H-imidazole);2-oxopentanedioic acid.

Molecular Properties

Compound Namebis(1H-imidazole);2-oxopentanedioic acid
PubChem CID21121834
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Namebis(1H-imidazole);2-oxopentanedioic acid
SMILESO=C(O)CCC(=O)C(=O)O.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/C5H6O5.2C3H4N2/c6-3(5(9)10)1-2-4(7)8;2*1-2-5-3-4-1/h1-2H2,(H,7,8)(H,9,10);2*1-3H,(H,4,5)
InChIKeyFTXJWDMDTPNWFO-UHFFFAOYSA-N
XLogP0.32
TPSA149.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazole);2-oxopentanedioic acid?
The IUPAC name of bis(1H-imidazole);2-oxopentanedioic acid (CID 21121834) is bis(1H-imidazole);2-oxopentanedioic acid.
What is the SMILES notation for bis(1H-imidazole);2-oxopentanedioic acid?
The canonical SMILES for bis(1H-imidazole);2-oxopentanedioic acid is O=C(O)CCC(=O)C(=O)O.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of bis(1H-imidazole);2-oxopentanedioic acid?
The InChIKey is FTXJWDMDTPNWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O5.2C3H4N2/c6-3(5(9)10)1-2-4(7)8;2*1-2-5-3-4-1/h1-2H2,(H,7,8)(H,9,10);2*1-3H,(H,4,5).
What are the key properties of bis(1H-imidazole);2-oxopentanedioic acid?
bis(1H-imidazole);2-oxopentanedioic acid has a molecular weight of 282.26 g/mol, XLogP of 0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazole);2-oxopentanedioic acid is sourced from PubChem (CID 21121834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).