tert-butyl 5-formyl-1H-imidazole-2-carboxylate

C9H12N2O3 — CID 23057850

IUPACtert-butyl 5-formyl-1H-imidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(C=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)7-10-4-6(5-12)11-7/h4-5H,1-3H3,(H,10,11)
InChIKeyYXXVHSIWIVYZBI-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.18
Rot. Bonds2

About tert-butyl 5-formyl-1H-imidazole-2-carboxylate

tert-butyl 5-formyl-1H-imidazole-2-carboxylate (PubChem CID 23057850) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is tert-butyl 5-formyl-1H-imidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-formyl-1H-imidazole-2-carboxylate
PubChem CID23057850
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Nametert-butyl 5-formyl-1H-imidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ncc(C=O)[nH]1
InChIInChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)7-10-4-6(5-12)11-7/h4-5H,1-3H3,(H,10,11)
InChIKeyYXXVHSIWIVYZBI-UHFFFAOYSA-N
XLogP1.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-formyl-1H-imidazole-2-carboxylate?
The IUPAC name of tert-butyl 5-formyl-1H-imidazole-2-carboxylate (CID 23057850) is tert-butyl 5-formyl-1H-imidazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-formyl-1H-imidazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-formyl-1H-imidazole-2-carboxylate is CC(C)(C)OC(=O)c1ncc(C=O)[nH]1.
What is the InChIKey of tert-butyl 5-formyl-1H-imidazole-2-carboxylate?
The InChIKey is YXXVHSIWIVYZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)14-8(13)7-10-4-6(5-12)11-7/h4-5H,1-3H3,(H,10,11).
What are the key properties of tert-butyl 5-formyl-1H-imidazole-2-carboxylate?
tert-butyl 5-formyl-1H-imidazole-2-carboxylate has a molecular weight of 196.21 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-formyl-1H-imidazole-2-carboxylate is sourced from PubChem (CID 23057850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).