(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline

C10H12IN — CID 131106139

IUPAC(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@H]1Cc2cc(I)ccc2CN1
InChIInChI=1S/C10H12IN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-3,5,7,12H,4,6H2,1H3/t7-/m0/s1
InChIKeyQWRZONKYFUZKAH-ZETCQYMHSA-N
MW273.12 g/mol
LogP2.33
Rot. Bonds

About (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline

(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 131106139) has the molecular formula C10H12IN and a molecular weight of 273.12 g/mol. Its IUPAC name is (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID131106139
Molecular FormulaC10H12IN
Molecular Weight273.12 g/mol
Exact Mass273.00
IUPAC Name(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESC[C@H]1Cc2cc(I)ccc2CN1
InChIInChI=1S/C10H12IN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-3,5,7,12H,4,6H2,1H3/t7-/m0/s1
InChIKeyQWRZONKYFUZKAH-ZETCQYMHSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.12
LogP ≤ 52.33
H-Bond Donors ≤ 51
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 (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline (CID 131106139) is (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline is C[C@H]1Cc2cc(I)ccc2CN1.
What is the InChIKey of (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is QWRZONKYFUZKAH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12IN/c1-7-4-9-5-10(11)3-2-8(9)6-12-7/h2-3,5,7,12H,4,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline?
(3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 273.12 g/mol, XLogP of 2.33, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-iodo-3-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 131106139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).