7-tert-butyl-2-iodoindazole

C11H13IN2 — CID 170406534

IUPAC7-tert-butyl-2-iodoindazole
SMILESCC(C)(C)c1cccc2cn(I)nc12
InChIInChI=1S/C11H13IN2/c1-11(2,3)9-6-4-5-8-7-14(12)13-10(8)9/h4-7H,1-3H3
InChIKeyVCAJCECDBQOOGB-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.53
Rot. Bonds

About 7-tert-butyl-2-iodoindazole

7-tert-butyl-2-iodoindazole (PubChem CID 170406534) has the molecular formula C11H13IN2 and a molecular weight of 300.14 g/mol. Its IUPAC name is 7-tert-butyl-2-iodoindazole.

Molecular Properties

Compound Name7-tert-butyl-2-iodoindazole
PubChem CID170406534
Molecular FormulaC11H13IN2
Molecular Weight300.14 g/mol
Exact Mass300.01
IUPAC Name7-tert-butyl-2-iodoindazole
SMILESCC(C)(C)c1cccc2cn(I)nc12
InChIInChI=1S/C11H13IN2/c1-11(2,3)9-6-4-5-8-7-14(12)13-10(8)9/h4-7H,1-3H3
InChIKeyVCAJCECDBQOOGB-UHFFFAOYSA-N
XLogP3.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-iodoindazole?
The IUPAC name of 7-tert-butyl-2-iodoindazole (CID 170406534) is 7-tert-butyl-2-iodoindazole.
What is the SMILES notation for 7-tert-butyl-2-iodoindazole?
The canonical SMILES for 7-tert-butyl-2-iodoindazole is CC(C)(C)c1cccc2cn(I)nc12.
What is the InChIKey of 7-tert-butyl-2-iodoindazole?
The InChIKey is VCAJCECDBQOOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2/c1-11(2,3)9-6-4-5-8-7-14(12)13-10(8)9/h4-7H,1-3H3.
What are the key properties of 7-tert-butyl-2-iodoindazole?
7-tert-butyl-2-iodoindazole has a molecular weight of 300.14 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-iodoindazole is sourced from PubChem (CID 170406534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).