1-iodo-3,4,5,6-tetrahydro-2H-quinoline

C9H12IN — CID 118190427

IUPAC1-iodo-3,4,5,6-tetrahydro-2H-quinoline
SMILESIN1CCCC2=C1C=CCC2
InChIInChI=1S/C9H12IN/c10-11-7-3-5-8-4-1-2-6-9(8)11/h2,6H,1,3-5,7H2
InChIKeyCIFBHJXLRURNTO-UHFFFAOYSA-N
MW261.11 g/mol
LogP3.04
Rot. Bonds

About 1-iodo-3,4,5,6-tetrahydro-2H-quinoline

1-iodo-3,4,5,6-tetrahydro-2H-quinoline (PubChem CID 118190427) has the molecular formula C9H12IN and a molecular weight of 261.11 g/mol. Its IUPAC name is 1-iodo-3,4,5,6-tetrahydro-2H-quinoline.

Molecular Properties

Compound Name1-iodo-3,4,5,6-tetrahydro-2H-quinoline
PubChem CID118190427
Molecular FormulaC9H12IN
Molecular Weight261.11 g/mol
Exact Mass261.00
IUPAC Name1-iodo-3,4,5,6-tetrahydro-2H-quinoline
SMILESIN1CCCC2=C1C=CCC2
InChIInChI=1S/C9H12IN/c10-11-7-3-5-8-4-1-2-6-9(8)11/h2,6H,1,3-5,7H2
InChIKeyCIFBHJXLRURNTO-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-3,4,5,6-tetrahydro-2H-quinoline?
The IUPAC name of 1-iodo-3,4,5,6-tetrahydro-2H-quinoline (CID 118190427) is 1-iodo-3,4,5,6-tetrahydro-2H-quinoline.
What is the SMILES notation for 1-iodo-3,4,5,6-tetrahydro-2H-quinoline?
The canonical SMILES for 1-iodo-3,4,5,6-tetrahydro-2H-quinoline is IN1CCCC2=C1C=CCC2.
What is the InChIKey of 1-iodo-3,4,5,6-tetrahydro-2H-quinoline?
The InChIKey is CIFBHJXLRURNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12IN/c10-11-7-3-5-8-4-1-2-6-9(8)11/h2,6H,1,3-5,7H2.
What are the key properties of 1-iodo-3,4,5,6-tetrahydro-2H-quinoline?
1-iodo-3,4,5,6-tetrahydro-2H-quinoline has a molecular weight of 261.11 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3,4,5,6-tetrahydro-2H-quinoline is sourced from PubChem (CID 118190427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).