4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile

C14H18N4O3 — CID 171301996

IUPAC4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
SMILESCC[C@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1
InChIInChI=1S/C14H18N4O3/c1-2-12(17-5-3-16-4-6-17)11-7-10(9-15)8-13(14(11)19)18(20)21/h7-8,12,16,19H,2-6H2,1H3/t12-/m1/s1
InChIKeyRSYNBQFQABNPIT-GFCCVEGCSA-N
MW290.32 g/mol
LogP1.53
Rot. Bonds4

About 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile

4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile (PubChem CID 171301996) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
PubChem CID171301996
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
SMILESCC[C@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1
InChIInChI=1S/C14H18N4O3/c1-2-12(17-5-3-16-4-6-17)11-7-10(9-15)8-13(14(11)19)18(20)21/h7-8,12,16,19H,2-6H2,1H3/t12-/m1/s1
InChIKeyRSYNBQFQABNPIT-GFCCVEGCSA-N
XLogP1.53
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171299518
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
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
CID 171298517
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
4-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]-6-nitrophenol;dihydrochloride
CID 171310498
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
3-methyl-2-nitro-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171299157
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171298863

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile (CID 171301996) is 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile is CC[C@H](c1cc(C#N)cc([N+](=O)[O-])c1O)N1CCNCC1.
What is the InChIKey of 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile?
The InChIKey is RSYNBQFQABNPIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-2-12(17-5-3-16-4-6-17)11-7-10(9-15)8-13(14(11)19)18(20)21/h7-8,12,16,19H,2-6H2,1H3/t12-/m1/s1.
What are the key properties of 4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile?
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile has a molecular weight of 290.32 g/mol, XLogP of 1.53, 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-[(1R)-1-piperazin-1-ylpropyl]benzonitrile is sourced from PubChem (CID 171301996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).