4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride

C16H22Cl2N4O3 — CID 171299551

IUPAC4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
SMILESC=CCC[C@@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20N4O3.2ClH/c1-2-3-4-14(19-7-5-18-6-8-19)13-9-12(11-17)10-15(16(13)21)20(22)23;;/h2,9-10,14,18,21H,1,3-8H2;2*1H/t14-;;/m0../s1
InChIKeyDBTFJCNKECBSGM-UTLKBRERSA-N
MW389.28 g/mol
LogP2.93
Rot. Bonds6

About 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride

4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride (PubChem CID 171299551) has the molecular formula C16H22Cl2N4O3 and a molecular weight of 389.28 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
PubChem CID171299551
Molecular FormulaC16H22Cl2N4O3
Molecular Weight389.28 g/mol
Exact Mass388.11
IUPAC Name4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
SMILESC=CCC[C@@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20N4O3.2ClH/c1-2-3-4-14(19-7-5-18-6-8-19)13-9-12(11-17)10-15(16(13)21)20(22)23;;/h2,9-10,14,18,21H,1,3-8H2;2*1H/t14-;;/m0../s1
InChIKeyDBTFJCNKECBSGM-UTLKBRERSA-N
XLogP2.93
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171299518
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171302271
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride (CID 171299551) is 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride is C=CCC[C@@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The InChIKey is DBTFJCNKECBSGM-UTLKBRERSA-N. The full InChI is InChI=1S/C16H20N4O3.2ClH/c1-2-3-4-14(19-7-5-18-6-8-19)13-9-12(11-17)10-15(16(13)21)20(22)23;;/h2,9-10,14,18,21H,1,3-8H2;2*1H/t14-;;/m0../s1.
What are the key properties of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride has a molecular weight of 389.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171299551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).