1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile

C12H14ClN3 — CID 79085643

IUPAC1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c13-11-3-1-10(2-4-11)9-16-6-5-15-8-12(16)7-14/h1-4,12,15H,5-6,8-9H2
InChIKeyTUBVRNXTHMUCDN-UHFFFAOYSA-N
MW235.72 g/mol
LogP1.64
Rot. Bonds2

About 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile

1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79085643) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
PubChem CID79085643
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C12H14ClN3/c13-11-3-1-10(2-4-11)9-16-6-5-15-8-12(16)7-14/h1-4,12,15H,5-6,8-9H2
InChIKeyTUBVRNXTHMUCDN-UHFFFAOYSA-N
XLogP1.64
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
CID 79085002
1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
CID 79084941
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazine-2-carbonitrile
CID 79085870
1-(quinolin-6-ylmethyl)piperazine-2-carbonitrile
CID 79086115
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile
CID 79701598
1-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]piperazine-2-carbonitrile
CID 79085028
1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
CID 79085341
1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 79085751
1-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carbonitrile
CID 82868583
1-benzyl-2-(4-chlorophenyl)piperazine
CID 22074529

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile (CID 79085643) is 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is TUBVRNXTHMUCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c13-11-3-1-10(2-4-11)9-16-6-5-15-8-12(16)7-14/h1-4,12,15H,5-6,8-9H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile?
1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 235.72 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).