(4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate

C10H10N4O3 — CID 90804186

IUPAC(4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate
SMILESCc1cn(OC(=O)C(=O)n2cnc(C)c2)cn1
InChIInChI=1S/C10H10N4O3/c1-7-3-13(5-11-7)9(15)10(16)17-14-4-8(2)12-6-14/h3-6H,1-2H3
InChIKeyVFBGCQHASYZCPM-UHFFFAOYSA-N
MW234.22 g/mol
LogP-0.01
Rot. Bonds1

About (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate

(4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate (PubChem CID 90804186) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name(4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate
PubChem CID90804186
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name(4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate
SMILESCc1cn(OC(=O)C(=O)n2cnc(C)c2)cn1
InChIInChI=1S/C10H10N4O3/c1-7-3-13(5-11-7)9(15)10(16)17-14-4-8(2)12-6-14/h3-6H,1-2H3
InChIKeyVFBGCQHASYZCPM-UHFFFAOYSA-N
XLogP-0.01
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate?
The IUPAC name of (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate (CID 90804186) is (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate.
What is the SMILES notation for (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate?
The canonical SMILES for (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate is Cc1cn(OC(=O)C(=O)n2cnc(C)c2)cn1.
What is the InChIKey of (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate?
The InChIKey is VFBGCQHASYZCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-7-3-13(5-11-7)9(15)10(16)17-14-4-8(2)12-6-14/h3-6H,1-2H3.
What are the key properties of (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate?
(4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate has a molecular weight of 234.22 g/mol, XLogP of -0.01, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate is sourced from PubChem (CID 90804186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).