5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile

C20H20N4O2 — CID 6066961

IUPAC5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H20N4O2/c21-16-18-15-19(24(25)26)8-9-20(18)23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14H2/b7-4+
InChIKeyCPAWKMKDIIQLOB-QPJJXVBHSA-N
MW348.41 g/mol
LogP3.30
Rot. Bonds5

About 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile

5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile (PubChem CID 6066961) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
PubChem CID6066961
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H20N4O2/c21-16-18-15-19(24(25)26)8-9-20(18)23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14H2/b7-4+
InChIKeyCPAWKMKDIIQLOB-QPJJXVBHSA-N
XLogP3.30
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-5-nitro-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]benzamide
CID 73084633
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
(2,4-dinitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 2839626
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
1-(2-chlorophenyl)-4-(3-phenylprop-2-enyl)piperazine
CID 757459
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
5-nitro-2-[(E)-2-phenylethenyl]benzonitrile
CID 6255915
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
3-(3-nitrophenyl)-5-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55626475
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile (CID 6066961) is 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
The InChIKey is CPAWKMKDIIQLOB-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H20N4O2/c21-16-18-15-19(24(25)26)8-9-20(18)23-13-11-22(12-14-23)10-4-7-17-5-2-1-3-6-17/h1-9,15H,10-14H2/b7-4+.
What are the key properties of 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile?
5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 6066961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).