trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide

C6H4BCl3N2 — CID 3556280

IUPACtrichloro-(4-cyanopyridin-1-ium-1-yl)boranuide
SMILESN#Cc1cc[n+]([B-](Cl)(Cl)Cl)cc1
InChIInChI=1S/C6H4BCl3N2/c8-7(9,10)12-3-1-6(5-11)2-4-12/h1-4H
InChIKeyOACXQBNBHLSAOF-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.85
Rot. Bonds1

About trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide

trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide (PubChem CID 3556280) has the molecular formula C6H4BCl3N2 and a molecular weight of 221.28 g/mol. Its IUPAC name is trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide.

Molecular Properties

Compound Nametrichloro-(4-cyanopyridin-1-ium-1-yl)boranuide
PubChem CID3556280
Molecular FormulaC6H4BCl3N2
Molecular Weight221.28 g/mol
Exact Mass219.95
IUPAC Nametrichloro-(4-cyanopyridin-1-ium-1-yl)boranuide
SMILESN#Cc1cc[n+]([B-](Cl)(Cl)Cl)cc1
InChIInChI=1S/C6H4BCl3N2/c8-7(9,10)12-3-1-6(5-11)2-4-12/h1-4H
InChIKeyOACXQBNBHLSAOF-UHFFFAOYSA-N
XLogP1.85
TPSA27.67 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
CID 19745607
4-amino(13C)benzonitrile
CID 10080388
(14N)benzonitrile
CID 102268532
azulene-6-carbonitrile
CID 91533837
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-4-carbonitrile
CID 12671949
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
1-(10-phenylanthracen-9-yl)pyridin-1-ium-4-carbonitrile
CID 71344266
4-[4-[1-(4-cyanophenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzonitrile ditetrafluoroborate
CID 18319367
1-[[4-[2-[4-[(4-cyanopyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]pyridin-1-ium-4-carbonitrile dibromide
CID 10531232
tetrakis(benzonitrile);palladium(2+);ditetrafluoroborate
CID 14290399
4-[1,2-dichloro-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 139674424

Frequently Asked Questions

What is the IUPAC name of trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide?
The IUPAC name of trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide (CID 3556280) is trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide.
What is the SMILES notation for trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide?
The canonical SMILES for trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide is N#Cc1cc[n+]([B-](Cl)(Cl)Cl)cc1.
What is the InChIKey of trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide?
The InChIKey is OACXQBNBHLSAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BCl3N2/c8-7(9,10)12-3-1-6(5-11)2-4-12/h1-4H.
What are the key properties of trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide?
trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide has a molecular weight of 221.28 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trichloro-(4-cyanopyridin-1-ium-1-yl)boranuide is sourced from PubChem (CID 3556280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).