5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile

C14H16BrN3 — CID 113238334

IUPAC5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H16BrN3/c15-12-1-4-14(11(9-12)10-16)18-7-5-17(6-8-18)13-2-3-13/h1,4,9,13H,2-3,5-8H2
InChIKeyOOKFQNWWRICSOW-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.61
Rot. Bonds2

About 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile

5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile (PubChem CID 113238334) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
PubChem CID113238334
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C14H16BrN3/c15-12-1-4-14(11(9-12)10-16)18-7-5-17(6-8-18)13-2-3-13/h1,4,9,13H,2-3,5-8H2
InChIKeyOOKFQNWWRICSOW-UHFFFAOYSA-N
XLogP2.61
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile (CID 113238334) is 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile is N#Cc1cc(Br)ccc1N1CCN(C2CC2)CC1.
What is the InChIKey of 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile?
The InChIKey is OOKFQNWWRICSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c15-12-1-4-14(11(9-12)10-16)18-7-5-17(6-8-18)13-2-3-13/h1,4,9,13H,2-3,5-8H2.
What are the key properties of 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile?
5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile has a molecular weight of 306.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-cyclopropylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 113238334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).