dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate

C10H12N2O4 — CID 11117683

IUPACdimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate
SMILESC#CCC1N(C(=O)OC)C=CN1C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-4-5-8-11(9(13)15-2)6-7-12(8)10(14)16-3/h1,6-8H,5H2,2-3H3
InChIKeyBKWWRVLSSAUZAT-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.96
Rot. Bonds1

About dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate

dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate (PubChem CID 11117683) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate
PubChem CID11117683
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Namedimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate
SMILESC#CCC1N(C(=O)OC)C=CN1C(=O)OC
InChIInChI=1S/C10H12N2O4/c1-4-5-8-11(9(13)15-2)6-7-12(8)10(14)16-3/h1,6-8H,5H2,2-3H3
InChIKeyBKWWRVLSSAUZAT-UHFFFAOYSA-N
XLogP0.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate (CID 11117683) is dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate is C#CCC1N(C(=O)OC)C=CN1C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate?
The InChIKey is BKWWRVLSSAUZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-4-5-8-11(9(13)15-2)6-7-12(8)10(14)16-3/h1,6-8H,5H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate?
dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate has a molecular weight of 224.22 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-ynyl-2H-imidazole-1,3-dicarboxylate is sourced from PubChem (CID 11117683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).