2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile

C20H20BrN3 — CID 76517547

IUPAC2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile
SMILESCN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1
InChIInChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3
InChIKeyZJMDTBBCNMGFMS-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.27
Rot. Bonds3

About 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile

2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile (PubChem CID 76517547) has the molecular formula C20H20BrN3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile
PubChem CID76517547
Molecular FormulaC20H20BrN3
Molecular Weight382.31 g/mol
Exact Mass381.08
IUPAC Name2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile
SMILESCN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1
InChIInChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3
InChIKeyZJMDTBBCNMGFMS-UHFFFAOYSA-N
XLogP4.27
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile (CID 76517547) is 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile is CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile?
The InChIKey is ZJMDTBBCNMGFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3/c1-23-10-12-24(13-11-23)18-8-6-16(7-9-18)14-17(15-22)19-4-2-3-5-20(19)21/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile?
2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile has a molecular weight of 382.31 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 76517547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).