4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile

C14H16N4O3 — CID 171299518

IUPAC4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1
InChIInChI=1S/C14H16N4O3/c1-2-12(17-5-3-16-4-6-17)11-7-10(9-15)8-13(14(11)19)18(20)21/h2,7-8,12,16,19H,1,3-6H2/t12-/m0/s1
InChIKeyFEJGUSFIFGZHFF-LBPRGKRZSA-N
MW288.31 g/mol
LogP1.30
Rot. Bonds4

About 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile

4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile (PubChem CID 171299518) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
PubChem CID171299518
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1
InChIInChI=1S/C14H16N4O3/c1-2-12(17-5-3-16-4-6-17)11-7-10(9-15)8-13(14(11)19)18(20)21/h2,7-8,12,16,19H,1,3-6H2/t12-/m0/s1
InChIKeyFEJGUSFIFGZHFF-LBPRGKRZSA-N
XLogP1.30
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.30
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-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
3-fluoro-4-hydroxy-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171298799
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171299536
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296778
1-[(1S)-1-(5-fluoro-2-nitrophenyl)prop-2-enyl]piperazine
CID 171278137
2-nitro-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171273881
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
4-bromo-2-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171295805
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile (CID 171299518) is 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile is C=C[C@@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1.
What is the InChIKey of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The InChIKey is FEJGUSFIFGZHFF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-12(17-5-3-16-4-6-17)11-7-10(9-15)8-13(14(11)19)18(20)21/h2,7-8,12,16,19H,1,3-6H2/t12-/m0/s1.
What are the key properties of 4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile has a molecular weight of 288.31 g/mol, XLogP of 1.30, 4 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-ylprop-2-enyl]benzonitrile is sourced from PubChem (CID 171299518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).