tert-butyl 5-iodo-3-methylindazole-1-carboxylate

C13H15IN2O2 — CID 77174576

IUPACtert-butyl 5-iodo-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(I)cc12
InChIInChI=1S/C13H15IN2O2/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKeySLHFWIFNCKFKHJ-UHFFFAOYSA-N
MW358.18 g/mol
LogP3.73
Rot. Bonds

About tert-butyl 5-iodo-3-methylindazole-1-carboxylate

tert-butyl 5-iodo-3-methylindazole-1-carboxylate (PubChem CID 77174576) has the molecular formula C13H15IN2O2 and a molecular weight of 358.18 g/mol. Its IUPAC name is tert-butyl 5-iodo-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-iodo-3-methylindazole-1-carboxylate
PubChem CID77174576
Molecular FormulaC13H15IN2O2
Molecular Weight358.18 g/mol
Exact Mass358.02
IUPAC Nametert-butyl 5-iodo-3-methylindazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(I)cc12
InChIInChI=1S/C13H15IN2O2/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKeySLHFWIFNCKFKHJ-UHFFFAOYSA-N
XLogP3.73
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-iodo-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-iodo-3-methylindazole-1-carboxylate (CID 77174576) is tert-butyl 5-iodo-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-iodo-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-iodo-3-methylindazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(I)cc12.
What is the InChIKey of tert-butyl 5-iodo-3-methylindazole-1-carboxylate?
The InChIKey is SLHFWIFNCKFKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O2/c1-8-10-7-9(14)5-6-11(10)16(15-8)12(17)18-13(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 5-iodo-3-methylindazole-1-carboxylate?
tert-butyl 5-iodo-3-methylindazole-1-carboxylate has a molecular weight of 358.18 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-iodo-3-methylindazole-1-carboxylate is sourced from PubChem (CID 77174576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).