dimethyl 2-imidazol-1-ylbutanedioate

C9H12N2O4 — CID 10081893

IUPACdimethyl 2-imidazol-1-ylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)n1ccnc1
InChIInChI=1S/C9H12N2O4/c1-14-8(12)5-7(9(13)15-2)11-4-3-10-6-11/h3-4,6-7H,5H2,1-2H3
InChIKeyCSBASFBKVLMVHP-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.16
Rot. Bonds4

About dimethyl 2-imidazol-1-ylbutanedioate

dimethyl 2-imidazol-1-ylbutanedioate (PubChem CID 10081893) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is dimethyl 2-imidazol-1-ylbutanedioate.

Molecular Properties

Compound Namedimethyl 2-imidazol-1-ylbutanedioate
PubChem CID10081893
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Namedimethyl 2-imidazol-1-ylbutanedioate
SMILESCOC(=O)CC(C(=O)OC)n1ccnc1
InChIInChI=1S/C9H12N2O4/c1-14-8(12)5-7(9(13)15-2)11-4-3-10-6-11/h3-4,6-7H,5H2,1-2H3
InChIKeyCSBASFBKVLMVHP-UHFFFAOYSA-N
XLogP0.16
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-imidazol-1-ylbutanedioate?
The IUPAC name of dimethyl 2-imidazol-1-ylbutanedioate (CID 10081893) is dimethyl 2-imidazol-1-ylbutanedioate.
What is the SMILES notation for dimethyl 2-imidazol-1-ylbutanedioate?
The canonical SMILES for dimethyl 2-imidazol-1-ylbutanedioate is COC(=O)CC(C(=O)OC)n1ccnc1.
What is the InChIKey of dimethyl 2-imidazol-1-ylbutanedioate?
The InChIKey is CSBASFBKVLMVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-14-8(12)5-7(9(13)15-2)11-4-3-10-6-11/h3-4,6-7H,5H2,1-2H3.
What are the key properties of dimethyl 2-imidazol-1-ylbutanedioate?
dimethyl 2-imidazol-1-ylbutanedioate has a molecular weight of 212.21 g/mol, XLogP of 0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-imidazol-1-ylbutanedioate is sourced from PubChem (CID 10081893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).