5H-quinolin-1-ium-5-ide

C9H5N — CID 101214400

IUPAC5H-quinolin-1-ium-5-ide
SMILESC1=C[C-]=C2C=CC=[N+]=C2C=1
InChIInChI=1S/C9H5N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,3,5-7H
InChIKeyYRRKMQKMHZUQMU-UHFFFAOYSA-N
MW127.15 g/mol
LogP0.59
Rot. Bonds

About 5H-quinolin-1-ium-5-ide

5H-quinolin-1-ium-5-ide (PubChem CID 101214400) has the molecular formula C9H5N and a molecular weight of 127.15 g/mol. Its IUPAC name is 5H-quinolin-1-ium-5-ide.

Molecular Properties

Compound Name5H-quinolin-1-ium-5-ide
PubChem CID101214400
Molecular FormulaC9H5N
Molecular Weight127.15 g/mol
Exact Mass127.04
IUPAC Name5H-quinolin-1-ium-5-ide
SMILESC1=C[C-]=C2C=CC=[N+]=C2C=1
InChIInChI=1S/C9H5N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,3,5-7H
InChIKeyYRRKMQKMHZUQMU-UHFFFAOYSA-N
XLogP0.59
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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8-Lithioquinoline
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3h-Quinoline
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Dibenz[b,f]azocine
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3-Methanidylidenepyridin-1-ium
CID 59909632
6h,7h-Quinoline
CID 67835501
4-Methyl-2,3-dihydroquinoline
CID 68274032
7-Fluoro-2,3-dihydroquinoline
CID 151940112
2-Fluoro-2,3-dihydroquinoline
CID 152083894
6-Fluoro-2,6-dihydroquinoline
CID 173531805

Frequently Asked Questions

What is the IUPAC name of 5H-quinolin-1-ium-5-ide?
The IUPAC name of 5H-quinolin-1-ium-5-ide (CID 101214400) is 5H-quinolin-1-ium-5-ide.
What is the SMILES notation for 5H-quinolin-1-ium-5-ide?
The canonical SMILES for 5H-quinolin-1-ium-5-ide is C1=C[C-]=C2C=CC=[N+]=C2C=1.
What is the InChIKey of 5H-quinolin-1-ium-5-ide?
The InChIKey is YRRKMQKMHZUQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N/c1-2-6-9-8(4-1)5-3-7-10-9/h1,3,5-7H.
What are the key properties of 5H-quinolin-1-ium-5-ide?
5H-quinolin-1-ium-5-ide has a molecular weight of 127.15 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5H-quinolin-1-ium-5-ide is sourced from PubChem (CID 101214400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).