tert-butyl 2-formyl-3-methylimidazole-4-carboxylate

C10H14N2O3 — CID 15867047

IUPACtert-butyl 2-formyl-3-methylimidazole-4-carboxylate
SMILESCn1c(C(=O)OC(C)(C)C)cnc1C=O
InChIInChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)7-5-11-8(6-13)12(7)4/h5-6H,1-4H3
InChIKeyVFAJCZHBOJFVTO-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.19
Rot. Bonds2

About tert-butyl 2-formyl-3-methylimidazole-4-carboxylate

tert-butyl 2-formyl-3-methylimidazole-4-carboxylate (PubChem CID 15867047) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is tert-butyl 2-formyl-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-3-methylimidazole-4-carboxylate
PubChem CID15867047
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nametert-butyl 2-formyl-3-methylimidazole-4-carboxylate
SMILESCn1c(C(=O)OC(C)(C)C)cnc1C=O
InChIInChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)7-5-11-8(6-13)12(7)4/h5-6H,1-4H3
InChIKeyVFAJCZHBOJFVTO-UHFFFAOYSA-N
XLogP1.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-formyl-3-methylimidazole-4-carboxylate?
The IUPAC name of tert-butyl 2-formyl-3-methylimidazole-4-carboxylate (CID 15867047) is tert-butyl 2-formyl-3-methylimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-3-methylimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-3-methylimidazole-4-carboxylate is Cn1c(C(=O)OC(C)(C)C)cnc1C=O.
What is the InChIKey of tert-butyl 2-formyl-3-methylimidazole-4-carboxylate?
The InChIKey is VFAJCZHBOJFVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)7-5-11-8(6-13)12(7)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 2-formyl-3-methylimidazole-4-carboxylate?
tert-butyl 2-formyl-3-methylimidazole-4-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 15867047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).