3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile

C17H17N4O+ — CID 9254489

IUPAC3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)c1
InChIInChI=1S/C17H16N4O/c18-13-14-2-1-3-15(12-14)17(22)21-10-8-20(9-11-21)16-4-6-19-7-5-16/h1-7,12H,8-11H2/p+1
InChIKeyRJNOFYYVLRRKTJ-UHFFFAOYSA-O
MW293.35 g/mol
LogP1.33
Rot. Bonds2

About 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile

3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile (PubChem CID 9254489) has the molecular formula C17H17N4O+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
PubChem CID9254489
Molecular FormulaC17H17N4O+
Molecular Weight293.35 g/mol
Exact Mass293.14
IUPAC Name3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)c1
InChIInChI=1S/C17H16N4O/c18-13-14-2-1-3-15(12-14)17(22)21-10-8-20(9-11-21)16-4-6-19-7-5-16/h1-7,12H,8-11H2/p+1
InChIKeyRJNOFYYVLRRKTJ-UHFFFAOYSA-O
XLogP1.33
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
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2-[4-(3-cyanobenzoyl)piperazin-1-yl]benzamide
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2-[4-(3-cyanobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile?
The IUPAC name of 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile (CID 9254489) is 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile.
What is the SMILES notation for 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile?
The canonical SMILES for 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile is N#Cc1cccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)c1.
What is the InChIKey of 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile?
The InChIKey is RJNOFYYVLRRKTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16N4O/c18-13-14-2-1-3-15(12-14)17(22)21-10-8-20(9-11-21)16-4-6-19-7-5-16/h1-7,12H,8-11H2/p+1.
What are the key properties of 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile?
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile has a molecular weight of 293.35 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile is sourced from PubChem (CID 9254489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).