1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide

C9H8BrN3 — CID 67958606

IUPAC1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide
SMILESN#CCC[n+]1cccc(C#N)c1.[Br-]
InChIInChI=1S/C9H8N3.BrH/c10-4-2-6-12-5-1-3-9(7-11)8-12;/h1,3,5,8H,2,6H2;1H/q+1;/p-1
InChIKeyGKMHTYCEKWCEPN-UHFFFAOYSA-M
MW238.09 g/mol
LogP-2.24
Rot. Bonds2

About 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide

1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide (PubChem CID 67958606) has the molecular formula C9H8BrN3 and a molecular weight of 238.09 g/mol. Its IUPAC name is 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide.

Molecular Properties

Compound Name1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide
PubChem CID67958606
Molecular FormulaC9H8BrN3
Molecular Weight238.09 g/mol
Exact Mass236.99
IUPAC Name1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide
SMILESN#CCC[n+]1cccc(C#N)c1.[Br-]
InChIInChI=1S/C9H8N3.BrH/c10-4-2-6-12-5-1-3-9(7-11)8-12;/h1,3,5,8H,2,6H2;1H/q+1;/p-1
InChIKeyGKMHTYCEKWCEPN-UHFFFAOYSA-M
XLogP-2.24
TPSA51.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylpropyl)pyridin-1-ium-3-carbonitrile
CID 18725022
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
1-[10-(4-cyanopyridin-1-ium-1-yl)decyl]pyridin-1-ium-4-carbonitrile dibromide
CID 19745607
3-(3-ethynylpyridin-1-ium-1-yl)propan-1-amine
CID 172854690
(14N)benzonitrile
CID 102268532
1-[9-(3-hydroxypyridin-1-ium-1-yl)nonyl]pyridin-1-ium-3-ol
CID 24844723
methyl 3-cyanopyridin-1-ium-1-carboxylate chloride
CID 135086895
3-(3-benzyl-4-phenylimidazol-1-ium-1-yl)propanenitrile
CID 15189288
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
[1-[4-[3-(sulfanylmethyl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-yl]methanethiol dibromide
CID 135365543
3-cyanopropyl 3-cyanobenzoate
CID 46573563
1-[3-(3-oxidopyridin-1-ium-1-yl)propyl]pyridin-1-ium-3-olate
CID 4262291

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide?
The IUPAC name of 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide (CID 67958606) is 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide.
What is the SMILES notation for 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide?
The canonical SMILES for 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide is N#CCC[n+]1cccc(C#N)c1.[Br-].
What is the InChIKey of 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide?
The InChIKey is GKMHTYCEKWCEPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8N3.BrH/c10-4-2-6-12-5-1-3-9(7-11)8-12;/h1,3,5,8H,2,6H2;1H/q+1;/p-1.
What are the key properties of 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide?
1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide has a molecular weight of 238.09 g/mol, XLogP of -2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)pyridin-1-ium-3-carbonitrile bromide is sourced from PubChem (CID 67958606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).