5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile

C21H12BrN4+ — CID 158931495

IUPAC5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile
SMILESCc1ccc(C#N)c2ncccc12.N#CC1=c2ncccc2=C(Br)C=[C+]1
InChIInChI=1S/C11H8N2.C10H4BrN2/c1-8-4-5-9(7-12)11-10(8)3-2-6-13-11;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10/h2-6H,1H3;1-2,4-5H/q;+1
InChIKeyJJCRDMLCYLBNOV-UHFFFAOYSA-N
MW400.26 g/mol
LogP3.05
Rot. Bonds

About 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile

5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile (PubChem CID 158931495) has the molecular formula C21H12BrN4+ and a molecular weight of 400.26 g/mol. Its IUPAC name is 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile
PubChem CID158931495
Molecular FormulaC21H12BrN4+
Molecular Weight400.26 g/mol
Exact Mass399.02
IUPAC Name5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile
SMILESCc1ccc(C#N)c2ncccc12.N#CC1=c2ncccc2=C(Br)C=[C+]1
InChIInChI=1S/C11H8N2.C10H4BrN2/c1-8-4-5-9(7-12)11-10(8)3-2-6-13-11;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10/h2-6H,1H3;1-2,4-5H/q;+1
InChIKeyJJCRDMLCYLBNOV-UHFFFAOYSA-N
XLogP3.05
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;5-methylquinoline-8-carbonitrile
CID 143801649
5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile
CID 158963770
5-ethylquinoline-8-carbonitrile
CID 146709556
5-(2-hydroxyethylamino)quinoline-8-carbonitrile
CID 14501167
(5-methylquinolin-8-yl)boronic acid
CID 59606741
2-(5-methylquinolin-8-yl)oxyacetonitrile
CID 71319987
2-[(8-aminoquinolin-5-yl)amino]-5-bromobenzonitrile
CID 82692584
5-bromoquinoline-6-carbonitrile
CID 175111450
8-chloroquinoline-5-carbonitrile
CID 119084135
11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile
CID 163682115
5-[(2S,6S)-2-(hydroxymethyl)-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006633
quinoline-8-carbonitrile;trihydrochloride
CID 141468212

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile?
The IUPAC name of 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile (CID 158931495) is 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile.
What is the SMILES notation for 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile?
The canonical SMILES for 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile is Cc1ccc(C#N)c2ncccc12.N#CC1=c2ncccc2=C(Br)C=[C+]1.
What is the InChIKey of 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile?
The InChIKey is JJCRDMLCYLBNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2.C10H4BrN2/c1-8-4-5-9(7-12)11-10(8)3-2-6-13-11;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10/h2-6H,1H3;1-2,4-5H/q;+1.
What are the key properties of 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile?
5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile has a molecular weight of 400.26 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile is sourced from PubChem (CID 158931495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).