2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile

C17H16ClN3 — CID 60673959

IUPAC2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16ClN3/c18-16-7-4-8-17(15(16)13-19)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-12H2
InChIKeyRDGAHJHDUDIOHR-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.54
Rot. Bonds2

About 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile

2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile (PubChem CID 60673959) has the molecular formula C17H16ClN3 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
PubChem CID60673959
Molecular FormulaC17H16ClN3
Molecular Weight297.79 g/mol
Exact Mass297.10
IUPAC Name2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16ClN3/c18-16-7-4-8-17(15(16)13-19)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-12H2
InChIKeyRDGAHJHDUDIOHR-UHFFFAOYSA-N
XLogP3.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 114880480
2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
CID 62496053
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
2-methyl-4-(4-phenylpiperazin-1-yl)pyridine-3-carbonitrile
CID 151808878
2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454982
2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
2-chloro-6-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 17473893
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826
2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103356079
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
CID 62497841
4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 10884336
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile (CID 60673959) is 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile is N#Cc1c(Cl)cccc1N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile?
The InChIKey is RDGAHJHDUDIOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3/c18-16-7-4-8-17(15(16)13-19)21-11-9-20(10-12-21)14-5-2-1-3-6-14/h1-8H,9-12H2.
What are the key properties of 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile?
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile has a molecular weight of 297.79 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 60673959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).