6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium

C11H12FIN+ — CID 163701804

IUPAC6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium
SMILESCC1=[N+](C)C2CC(I)=C(F)C=C2C=C1
InChIInChI=1S/C11H12FIN/c1-7-3-4-8-5-9(12)10(13)6-11(8)14(7)2/h3-5,11H,6H2,1-2H3/q+1
InChIKeyKBQUZBSMHHWFGH-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.97
Rot. Bonds

About 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium

6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium (PubChem CID 163701804) has the molecular formula C11H12FIN+ and a molecular weight of 304.13 g/mol. Its IUPAC name is 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium.

Molecular Properties

Compound Name6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium
PubChem CID163701804
Molecular FormulaC11H12FIN+
Molecular Weight304.13 g/mol
Exact Mass304.00
IUPAC Name6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium
SMILESCC1=[N+](C)C2CC(I)=C(F)C=C2C=C1
InChIInChI=1S/C11H12FIN/c1-7-3-4-8-5-9(12)10(13)6-11(8)14(7)2/h3-5,11H,6H2,1-2H3/q+1
InChIKeyKBQUZBSMHHWFGH-UHFFFAOYSA-N
XLogP2.97
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium?
The IUPAC name of 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium (CID 163701804) is 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium.
What is the SMILES notation for 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium?
The canonical SMILES for 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium is CC1=[N+](C)C2CC(I)=C(F)C=C2C=C1.
What is the InChIKey of 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium?
The InChIKey is KBQUZBSMHHWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN/c1-7-3-4-8-5-9(12)10(13)6-11(8)14(7)2/h3-5,11H,6H2,1-2H3/q+1.
What are the key properties of 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium?
6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium has a molecular weight of 304.13 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-iodo-1,2-dimethyl-8,8a-dihydroquinolin-1-ium is sourced from PubChem (CID 163701804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).