7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]

C12H13IO — CID 129143924

IUPAC7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]
SMILESCc1ccc(I)c2c1C1(CCO1)CC2
InChIInChI=1S/C12H13IO/c1-8-2-3-10(13)9-4-5-12(11(8)9)6-7-14-12/h2-3H,4-7H2,1H3
InChIKeyLGUHZYJIKMSUBR-UHFFFAOYSA-N
MW300.14 g/mol
LogP3.16
Rot. Bonds

About 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]

7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane] (PubChem CID 129143924) has the molecular formula C12H13IO and a molecular weight of 300.14 g/mol. Its IUPAC name is 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane].

Molecular Properties

Compound Name7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]
PubChem CID129143924
Molecular FormulaC12H13IO
Molecular Weight300.14 g/mol
Exact Mass300.00
IUPAC Name7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]
SMILESCc1ccc(I)c2c1C1(CCO1)CC2
InChIInChI=1S/C12H13IO/c1-8-2-3-10(13)9-4-5-12(11(8)9)6-7-14-12/h2-3H,4-7H2,1H3
InChIKeyLGUHZYJIKMSUBR-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]?
The IUPAC name of 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane] (CID 129143924) is 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane].
What is the SMILES notation for 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]?
The canonical SMILES for 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane] is Cc1ccc(I)c2c1C1(CCO1)CC2.
What is the InChIKey of 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]?
The InChIKey is LGUHZYJIKMSUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO/c1-8-2-3-10(13)9-4-5-12(11(8)9)6-7-14-12/h2-3H,4-7H2,1H3.
What are the key properties of 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane]?
7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane] has a molecular weight of 300.14 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-4-methylspiro[1,2-dihydroindene-3,2'-oxetane] is sourced from PubChem (CID 129143924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).