(8aR)-8a-iodo-5-methyl-4aH-isoquinoline

C10H10IN — CID 71018074

IUPAC(8aR)-8a-iodo-5-methyl-4aH-isoquinoline
SMILESCC1=CC=C[C@]2(I)C=NC=CC12
InChIInChI=1S/C10H10IN/c1-8-3-2-5-10(11)7-12-6-4-9(8)10/h2-7,9H,1H3/t9?,10-/m0/s1
InChIKeyKBGXFQQMBRAKPW-AXDSSHIGSA-N
MW271.10 g/mol
LogP2.89
Rot. Bonds

About (8aR)-8a-iodo-5-methyl-4aH-isoquinoline

(8aR)-8a-iodo-5-methyl-4aH-isoquinoline (PubChem CID 71018074) has the molecular formula C10H10IN and a molecular weight of 271.10 g/mol. Its IUPAC name is (8aR)-8a-iodo-5-methyl-4aH-isoquinoline.

Molecular Properties

Compound Name(8aR)-8a-iodo-5-methyl-4aH-isoquinoline
PubChem CID71018074
Molecular FormulaC10H10IN
Molecular Weight271.10 g/mol
Exact Mass270.99
IUPAC Name(8aR)-8a-iodo-5-methyl-4aH-isoquinoline
SMILESCC1=CC=C[C@]2(I)C=NC=CC12
InChIInChI=1S/C10H10IN/c1-8-3-2-5-10(11)7-12-6-4-9(8)10/h2-7,9H,1H3/t9?,10-/m0/s1
InChIKeyKBGXFQQMBRAKPW-AXDSSHIGSA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-8a-iodo-5-methyl-4aH-isoquinoline?
The IUPAC name of (8aR)-8a-iodo-5-methyl-4aH-isoquinoline (CID 71018074) is (8aR)-8a-iodo-5-methyl-4aH-isoquinoline.
What is the SMILES notation for (8aR)-8a-iodo-5-methyl-4aH-isoquinoline?
The canonical SMILES for (8aR)-8a-iodo-5-methyl-4aH-isoquinoline is CC1=CC=C[C@]2(I)C=NC=CC12.
What is the InChIKey of (8aR)-8a-iodo-5-methyl-4aH-isoquinoline?
The InChIKey is KBGXFQQMBRAKPW-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H10IN/c1-8-3-2-5-10(11)7-12-6-4-9(8)10/h2-7,9H,1H3/t9?,10-/m0/s1.
What are the key properties of (8aR)-8a-iodo-5-methyl-4aH-isoquinoline?
(8aR)-8a-iodo-5-methyl-4aH-isoquinoline has a molecular weight of 271.10 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-8a-iodo-5-methyl-4aH-isoquinoline is sourced from PubChem (CID 71018074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).