2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid

C8H10N2O3 — CID 77395321

IUPAC2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid
SMILESCC(=O)C(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H10N2O3/c1-5(11)7(8(12)13)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyXRNXRILGYAJNRS-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.24
Rot. Bonds4

About 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid

2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid (PubChem CID 77395321) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid
PubChem CID77395321
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid
SMILESCC(=O)C(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H10N2O3/c1-5(11)7(8(12)13)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,12,13)
InChIKeyXRNXRILGYAJNRS-UHFFFAOYSA-N
XLogP0.24
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
The IUPAC name of 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid (CID 77395321) is 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
The canonical SMILES for 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid is CC(=O)C(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
The InChIKey is XRNXRILGYAJNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-5(11)7(8(12)13)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,12,13).
What are the key properties of 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid is sourced from PubChem (CID 77395321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).