tert-butyl 4-iodo-2-methylimidazole-1-carboxylate

C9H13IN2O2 — CID 178024038

IUPACtert-butyl 4-iodo-2-methylimidazole-1-carboxylate
SMILESCc1nc(I)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C9H13IN2O2/c1-6-11-7(10)5-12(6)8(13)14-9(2,3)4/h5H,1-4H3
InChIKeyBNVIEUDQBTVOQY-UHFFFAOYSA-N
MW308.12 g/mol
LogP2.58
Rot. Bonds

About tert-butyl 4-iodo-2-methylimidazole-1-carboxylate

tert-butyl 4-iodo-2-methylimidazole-1-carboxylate (PubChem CID 178024038) has the molecular formula C9H13IN2O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is tert-butyl 4-iodo-2-methylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodo-2-methylimidazole-1-carboxylate
PubChem CID178024038
Molecular FormulaC9H13IN2O2
Molecular Weight308.12 g/mol
Exact Mass308.00
IUPAC Nametert-butyl 4-iodo-2-methylimidazole-1-carboxylate
SMILESCc1nc(I)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C9H13IN2O2/c1-6-11-7(10)5-12(6)8(13)14-9(2,3)4/h5H,1-4H3
InChIKeyBNVIEUDQBTVOQY-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-bromo-4-methylpyrrole-1-carboxylate
CID 139840271
tert-butyl 2,5-bis(trimethylstannyl)pyrrole-1-carboxylate
CID 15169099
tert-butyl 2,4-dichloro-5-methylpyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 133054973
tert-butyl 3-iodopyrrolo[3,2-b]pyridine-1-carboxylate
CID 101043352
tert-butyl 4-bromo-2-ethylimidazole-1-carboxylate
CID 130115493
tert-butyl 2,4-dihydroxypyrrole-1-carboxylate
CID 91283692
tert-butyl 5-bromo-3-methylpyrrolo[2,3-b]pyridine-1-carboxylate
CID 73013576
tert-butyl 4-chloro-5-iodopyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 57416864
tert-butyl 2-formyl-3,4-dimethylpyrrole-1-carboxylate
CID 86586103
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
tert-butyl 3,4-dimethylpyrazole-1-carboxylate
CID 89010836
tert-butyl 4-formyl-2-propan-2-ylimidazole-1-carboxylate
CID 130115488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodo-2-methylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-iodo-2-methylimidazole-1-carboxylate (CID 178024038) is tert-butyl 4-iodo-2-methylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-iodo-2-methylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-iodo-2-methylimidazole-1-carboxylate is Cc1nc(I)cn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-iodo-2-methylimidazole-1-carboxylate?
The InChIKey is BNVIEUDQBTVOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O2/c1-6-11-7(10)5-12(6)8(13)14-9(2,3)4/h5H,1-4H3.
What are the key properties of tert-butyl 4-iodo-2-methylimidazole-1-carboxylate?
tert-butyl 4-iodo-2-methylimidazole-1-carboxylate has a molecular weight of 308.12 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodo-2-methylimidazole-1-carboxylate is sourced from PubChem (CID 178024038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).