bis(4-methylimidazol-1-yl) oxalate

C10H10N4O4 — CID 174308047

IUPACbis(4-methylimidazol-1-yl) oxalate
SMILESCc1cn(OC(=O)C(=O)On2cnc(C)c2)cn1
InChIInChI=1S/C10H10N4O4/c1-7-3-13(5-11-7)17-9(15)10(16)18-14-4-8(2)12-6-14/h3-6H,1-2H3
InChIKeyKNFSRSQAGMQGGZ-UHFFFAOYSA-N
MW250.21 g/mol
LogP-0.69
Rot. Bonds2

About bis(4-methylimidazol-1-yl) oxalate

bis(4-methylimidazol-1-yl) oxalate (PubChem CID 174308047) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is bis(4-methylimidazol-1-yl) oxalate.

Molecular Properties

Compound Namebis(4-methylimidazol-1-yl) oxalate
PubChem CID174308047
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Namebis(4-methylimidazol-1-yl) oxalate
SMILESCc1cn(OC(=O)C(=O)On2cnc(C)c2)cn1
InChIInChI=1S/C10H10N4O4/c1-7-3-13(5-11-7)17-9(15)10(16)18-14-4-8(2)12-6-14/h3-6H,1-2H3
InChIKeyKNFSRSQAGMQGGZ-UHFFFAOYSA-N
XLogP-0.69
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-Methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate
CID 90804186
(4-Methylimidazol-1-yl) 2,2,2-trifluoroacetate
CID 140576724
(2-Amino-5-methylimidazol-1-yl) propanoate
CID 57025374
(2-Ethyl-4-methylimidazol-1-yl) acetate
CID 91988646
Bis(1,2,3,4-tetramethylimidazol-1-ium);carbonate
CID 157083062
(2-Ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid
CID 170430147
(5-Methylimidazol-1-yl) 2,2-dimethylpropanoate
CID 174353002
(4-Methylimidazol-1-yl) 2,2-dimethylpropanoate
CID 174356329
Bis[2-(1-ethylimidazol-4-yl)ethylamino] oxalate
CID 174582971
2-Ethyl-1-(2-ethyl-4-methylimidazol-1-yl)oxy-4-methylimidazole
CID 174771426
(5-Methylimidazol-1-yl) acetate
CID 175153619
(4-Methylimidazol-1-yl) acetate
CID 175163769

Frequently Asked Questions

What is the IUPAC name of bis(4-methylimidazol-1-yl) oxalate?
The IUPAC name of bis(4-methylimidazol-1-yl) oxalate (CID 174308047) is bis(4-methylimidazol-1-yl) oxalate.
What is the SMILES notation for bis(4-methylimidazol-1-yl) oxalate?
The canonical SMILES for bis(4-methylimidazol-1-yl) oxalate is Cc1cn(OC(=O)C(=O)On2cnc(C)c2)cn1.
What is the InChIKey of bis(4-methylimidazol-1-yl) oxalate?
The InChIKey is KNFSRSQAGMQGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4/c1-7-3-13(5-11-7)17-9(15)10(16)18-14-4-8(2)12-6-14/h3-6H,1-2H3.
What are the key properties of bis(4-methylimidazol-1-yl) oxalate?
bis(4-methylimidazol-1-yl) oxalate has a molecular weight of 250.21 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylimidazol-1-yl) oxalate is sourced from PubChem (CID 174308047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).