(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline

C9H12IN — CID 155402756

IUPAC(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline
SMILESIC1CC[C@@H]2C=CC=NC2C1
InChIInChI=1S/C9H12IN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-2,5,7-9H,3-4,6H2/t7-,8?,9?/m0/s1
InChIKeyNVMWNGJUYYYPBY-UEJVZZJDSA-N
MW261.11 g/mol
LogP2.60
Rot. Bonds

About (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline

(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline (PubChem CID 155402756) has the molecular formula C9H12IN and a molecular weight of 261.11 g/mol. Its IUPAC name is (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline
PubChem CID155402756
Molecular FormulaC9H12IN
Molecular Weight261.11 g/mol
Exact Mass261.00
IUPAC Name(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline
SMILESIC1CC[C@@H]2C=CC=NC2C1
InChIInChI=1S/C9H12IN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-2,5,7-9H,3-4,6H2/t7-,8?,9?/m0/s1
InChIKeyNVMWNGJUYYYPBY-UEJVZZJDSA-N
XLogP2.60
TPSA12.36 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 ≤ 52.60
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 (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline (CID 155402756) is (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline is IC1CC[C@@H]2C=CC=NC2C1.
What is the InChIKey of (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is NVMWNGJUYYYPBY-UEJVZZJDSA-N. The full InChI is InChI=1S/C9H12IN/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-2,5,7-9H,3-4,6H2/t7-,8?,9?/m0/s1.
What are the key properties of (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline?
(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 261.11 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 155402756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).