2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

C13H16BrN3O — CID 112540214

IUPAC2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C13H16BrN3O/c1-16-4-6-17(7-5-16)12(9-15)10-2-3-13(18)11(14)8-10/h2-3,8,12,18H,4-7H2,1H3
InChIKeySJFLBWSEBICYRP-UHFFFAOYSA-N
MW310.19 g/mol
LogP1.97
Rot. Bonds2

About 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile

2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112540214) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
PubChem CID112540214
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
SMILESCN1CCN(C(C#N)c2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C13H16BrN3O/c1-16-4-6-17(7-5-16)12(9-15)10-2-3-13(18)11(14)8-10/h2-3,8,12,18H,4-7H2,1H3
InChIKeySJFLBWSEBICYRP-UHFFFAOYSA-N
XLogP1.97
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile (CID 112540214) is 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is CN1CCN(C(C#N)c2ccc(O)c(Br)c2)CC1.
What is the InChIKey of 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is SJFLBWSEBICYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-16-4-6-17(7-5-16)12(9-15)10-2-3-13(18)11(14)8-10/h2-3,8,12,18H,4-7H2,1H3.
What are the key properties of 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile?
2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 310.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112540214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).