1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile

C12H14BrN3 — CID 79085002

IUPAC1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3/c13-11-3-1-2-10(6-11)9-16-5-4-15-8-12(16)7-14/h1-3,6,12,15H,4-5,8-9H2
InChIKeyIDNCCTXIGWFHBX-UHFFFAOYSA-N
MW280.17 g/mol
LogP1.75
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile

1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile (PubChem CID 79085002) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
PubChem CID79085002
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1Cc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3/c13-11-3-1-2-10(6-11)9-16-5-4-15-8-12(16)7-14/h1-3,6,12,15H,4-5,8-9H2
InChIKeyIDNCCTXIGWFHBX-UHFFFAOYSA-N
XLogP1.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]piperazine-2-carbonitrile
CID 79701598
1-[(3-nitrophenyl)methyl]piperazine-2-carbonitrile
CID 79085751
1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
CID 79085643
1-[(3,4-dimethoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085542
1-[(5-bromo-2-methoxyphenyl)methyl]piperazine-2-carbonitrile
CID 79085242
1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768370
1-(quinolin-6-ylmethyl)piperazine-2-carbonitrile
CID 79086115
1-(pyrimidin-2-ylmethyl)piperazine-2-carbonitrile
CID 79086103
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085040
1-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carbonitrile
CID 82868583
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile (CID 79085002) is 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile?
The InChIKey is IDNCCTXIGWFHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c13-11-3-1-2-10(6-11)9-16-5-4-15-8-12(16)7-14/h1-3,6,12,15H,4-5,8-9H2.
What are the key properties of 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile?
1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile has a molecular weight of 280.17 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).