2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile

C15H17BrClN3O — CID 63337440

IUPAC2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H17BrClN3O/c1-15(2,10-18)20-7-5-19(6-8-20)14(21)12-4-3-11(16)9-13(12)17/h3-4,9H,5-8H2,1-2H3
InChIKeyMMMHSRUYWSRFHR-UHFFFAOYSA-N
MW370.68 g/mol
LogP3.16
Rot. Bonds2

About 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 63337440) has the molecular formula C15H17BrClN3O and a molecular weight of 370.68 g/mol. Its IUPAC name is 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID63337440
Molecular FormulaC15H17BrClN3O
Molecular Weight370.68 g/mol
Exact Mass369.02
IUPAC Name2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C15H17BrClN3O/c1-15(2,10-18)20-7-5-19(6-8-20)14(21)12-4-3-11(16)9-13(12)17/h3-4,9H,5-8H2,1-2H3
InChIKeyMMMHSRUYWSRFHR-UHFFFAOYSA-N
XLogP3.16
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.68
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 66462416
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337357
2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 81265400
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 60693017
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 107728338
(4-bromo-2-chlorophenyl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 43805526
(2R)-2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]-3-methylbutanenitrile
CID 95151671
(3-bromo-4-methylphenyl)-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methanone
CID 166355375
2-[4-(5-bromo-2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 62647685
(4-bromo-2-chlorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679899

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile (CID 63337440) is 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is MMMHSRUYWSRFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3O/c1-15(2,10-18)20-7-5-19(6-8-20)14(21)12-4-3-11(16)9-13(12)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 370.68 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 63337440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).