tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane

C20H22I2N4O2 — CID 157371394

IUPACtert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane
SMILESC.CC(C)(C)OC(=O)n1nc(I)c2ccccc21.Ic1[nH]nc2ccccc12
InChIInChI=1S/C12H13IN2O2.C7H5IN2.CH4/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15;8-7-5-3-1-2-4-6(5)9-10-7;/h4-7H,1-3H3;1-4H,(H,9,10);1H4
InChIKeyBJUPSESRYSMNIR-UHFFFAOYSA-N
MW604.23 g/mol
LogP6.23
Rot. Bonds

About tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane

tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane (PubChem CID 157371394) has the molecular formula C20H22I2N4O2 and a molecular weight of 604.23 g/mol. Its IUPAC name is tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane.

Molecular Properties

Compound Nametert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane
PubChem CID157371394
Molecular FormulaC20H22I2N4O2
Molecular Weight604.23 g/mol
Exact Mass603.98
IUPAC Nametert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane
SMILESC.CC(C)(C)OC(=O)n1nc(I)c2ccccc21.Ic1[nH]nc2ccccc12
InChIInChI=1S/C12H13IN2O2.C7H5IN2.CH4/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15;8-7-5-3-1-2-4-6(5)9-10-7;/h4-7H,1-3H3;1-4H,(H,9,10);1H4
InChIKeyBJUPSESRYSMNIR-UHFFFAOYSA-N
XLogP6.23
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.23
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane?
The IUPAC name of tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane (CID 157371394) is tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane.
What is the SMILES notation for tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane?
The canonical SMILES for tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane is C.CC(C)(C)OC(=O)n1nc(I)c2ccccc21.Ic1[nH]nc2ccccc12.
What is the InChIKey of tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane?
The InChIKey is BJUPSESRYSMNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN2O2.C7H5IN2.CH4/c1-12(2,3)17-11(16)15-9-7-5-4-6-8(9)10(13)14-15;8-7-5-3-1-2-4-6(5)9-10-7;/h4-7H,1-3H3;1-4H,(H,9,10);1H4.
What are the key properties of tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane?
tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane has a molecular weight of 604.23 g/mol, XLogP of 6.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane is sourced from PubChem (CID 157371394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).