5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile

C22H17BrN4 — CID 158963770

IUPAC5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile
SMILESC.Cc1ccc(C#N)c2ncccc12.N#Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C11H8N2.C10H5BrN2.CH4/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;1-5H;1H4
InChIKeyJMYCEPKUKYGEPY-UHFFFAOYSA-N
MW417.31 g/mol
LogP5.92
Rot. Bonds

About 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile

5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile (PubChem CID 158963770) has the molecular formula C22H17BrN4 and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile
PubChem CID158963770
Molecular FormulaC22H17BrN4
Molecular Weight417.31 g/mol
Exact Mass416.06
IUPAC Name5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile
SMILESC.Cc1ccc(C#N)c2ncccc12.N#Cc1ccc(Br)c2cccnc12
InChIInChI=1S/C11H8N2.C10H5BrN2.CH4/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;1-5H;1H4
InChIKeyJMYCEPKUKYGEPY-UHFFFAOYSA-N
XLogP5.92
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.31
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;5-methylquinoline-8-carbonitrile
CID 143801649
5-bromo-7H-quinolin-7-ylium-8-carbonitrile;5-methylquinoline-8-carbonitrile
CID 158931495
5-ethylquinoline-8-carbonitrile
CID 146709556
2-bromo-2-(5-bromoquinolin-8-yl)acetonitrile
CID 112618353
5-(2-hydroxyethylamino)quinoline-8-carbonitrile
CID 14501167
copper;acetic acid;5-bromoquinoline-8-carbaldehyde;5-bromoquinoline-8-carbonitrile;(NE)-N-[(5-bromoquinolin-8-yl)methylidene]hydroxylamine;carbanide;hydroxymethanone
CID 172938442
2-(5-methylquinolin-8-yl)oxyacetonitrile
CID 71319987
5-bromoquinoline-6-carbonitrile
CID 175111450
8-chloroquinoline-5-carbonitrile
CID 119084135
4-bromo-2-methylquinoline-8-carbonitrile
CID 178002793
(5-methylquinolin-8-yl)boronic acid
CID 59606741
5-bromoquinolin-8-ol;nickel
CID 175092761

Frequently Asked Questions

What is the IUPAC name of 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile?
The IUPAC name of 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile (CID 158963770) is 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile.
What is the SMILES notation for 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile?
The canonical SMILES for 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile is C.Cc1ccc(C#N)c2ncccc12.N#Cc1ccc(Br)c2cccnc12.
What is the InChIKey of 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile?
The InChIKey is JMYCEPKUKYGEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2.C10H5BrN2.CH4/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;1-5H;1H4.
What are the key properties of 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile?
5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile has a molecular weight of 417.31 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromoquinoline-8-carbonitrile;methane;5-methylquinoline-8-carbonitrile is sourced from PubChem (CID 158963770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).