4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile

C16H16N4O3S — CID 171299536

IUPAC4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
SMILESN#Cc1cc([C@H](c2cccs2)N2CCNCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3S/c17-10-11-8-12(16(21)13(9-11)20(22)23)15(14-2-1-7-24-14)19-5-3-18-4-6-19/h1-2,7-9,15,18,21H,3-6H2/t15-/m1/s1
InChIKeyDDADHPMMBHBUIR-OAHLLOKOSA-N
MW344.40 g/mol
LogP2.23
Rot. Bonds4

About 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile

4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile (PubChem CID 171299536) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
PubChem CID171299536
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
SMILESN#Cc1cc([C@H](c2cccs2)N2CCNCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H16N4O3S/c17-10-11-8-12(16(21)13(9-11)20(22)23)15(14-2-1-7-24-14)19-5-3-18-4-6-19/h1-2,7-9,15,18,21H,3-6H2/t15-/m1/s1
InChIKeyDDADHPMMBHBUIR-OAHLLOKOSA-N
XLogP2.23
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-[(S)-amino(thiophen-2-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171259163
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-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
2-hydroxy-3-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile;dihydrochloride
CID 171299617
2-methoxy-6-nitro-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol
CID 171292046
1-[(R)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171282444
1-[(S)-(4,5-dimethoxy-2-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171295065
1-[(S)-(2-fluoro-5-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171290741
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
1-[(S)-(4-chloro-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine
CID 171290991
1-[(S)-(4-methyl-3-nitrophenyl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171291404

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile (CID 171299536) is 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile is N#Cc1cc([C@H](c2cccs2)N2CCNCC2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
The InChIKey is DDADHPMMBHBUIR-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N4O3S/c17-10-11-8-12(16(21)13(9-11)20(22)23)15(14-2-1-7-24-14)19-5-3-18-4-6-19/h1-2,7-9,15,18,21H,3-6H2/t15-/m1/s1.
What are the key properties of 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile?
4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile has a molecular weight of 344.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nitro-5-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile is sourced from PubChem (CID 171299536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).