3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile

C13H16BrN3 — CID 82808747

IUPAC3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2Br)C(C)CN1
InChIInChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)13-4-3-11(6-15)5-12(13)14/h3-5,9-10,16H,7-8H2,1-2H3
InChIKeyVHVYPXLTDMVOAJ-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.51
Rot. Bonds1

About 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile

3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile (PubChem CID 82808747) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile
PubChem CID82808747
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2Br)C(C)CN1
InChIInChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)13-4-3-11(6-15)5-12(13)14/h3-5,9-10,16H,7-8H2,1-2H3
InChIKeyVHVYPXLTDMVOAJ-UHFFFAOYSA-N
XLogP2.51
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile (CID 82808747) is 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile is CC1CN(c2ccc(C#N)cc2Br)C(C)CN1.
What is the InChIKey of 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile?
The InChIKey is VHVYPXLTDMVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-9-8-17(10(2)7-16-9)13-4-3-11(6-15)5-12(13)14/h3-5,9-10,16H,7-8H2,1-2H3.
What are the key properties of 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile?
3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile has a molecular weight of 294.20 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,5-dimethylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 82808747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).