5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane

C12H14IN — CID 130498028

IUPAC5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane
SMILESCc1ccc(I)cc1N1CC2(CC2)C1
InChIInChI=1S/C12H14IN/c1-9-2-3-10(13)6-11(9)14-7-12(8-14)4-5-12/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBEYUEQKJMFNSPN-UHFFFAOYSA-N
MW299.15 g/mol
LogP3.20
Rot. Bonds1

About 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane

5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane (PubChem CID 130498028) has the molecular formula C12H14IN and a molecular weight of 299.15 g/mol. Its IUPAC name is 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane.

Molecular Properties

Compound Name5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane
PubChem CID130498028
Molecular FormulaC12H14IN
Molecular Weight299.15 g/mol
Exact Mass299.02
IUPAC Name5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane
SMILESCc1ccc(I)cc1N1CC2(CC2)C1
InChIInChI=1S/C12H14IN/c1-9-2-3-10(13)6-11(9)14-7-12(8-14)4-5-12/h2-3,6H,4-5,7-8H2,1H3
InChIKeyBEYUEQKJMFNSPN-UHFFFAOYSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.15
LogP ≤ 53.20
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 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane?
The IUPAC name of 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane (CID 130498028) is 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane.
What is the SMILES notation for 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane?
The canonical SMILES for 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane is Cc1ccc(I)cc1N1CC2(CC2)C1.
What is the InChIKey of 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane?
The InChIKey is BEYUEQKJMFNSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN/c1-9-2-3-10(13)6-11(9)14-7-12(8-14)4-5-12/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane?
5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane has a molecular weight of 299.15 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-2-methylphenyl)-5-azaspiro[2.3]hexane is sourced from PubChem (CID 130498028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).