3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile

C17H22N4O3 — CID 171299532

IUPAC3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc([C@H](C2CCCC2)N2CCNCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3/c18-11-12-9-14(17(22)15(10-12)21(23)24)16(13-3-1-2-4-13)20-7-5-19-6-8-20/h9-10,13,16,19,22H,1-8H2/t16-/m0/s1
InChIKeyLTWPTCMWZOPFTE-INIZCTEOSA-N
MW330.39 g/mol
LogP2.31
Rot. Bonds4

About 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile

3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile (PubChem CID 171299532) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
PubChem CID171299532
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc([C@H](C2CCCC2)N2CCNCC2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O3/c18-11-12-9-14(17(22)15(10-12)21(23)24)16(13-3-1-2-4-13)20-7-5-19-6-8-20/h9-10,13,16,19,22H,1-8H2/t16-/m0/s1
InChIKeyLTWPTCMWZOPFTE-INIZCTEOSA-N
XLogP2.31
TPSA102.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.31
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

2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-5-fluoro-4-hydroxybenzonitrile
CID 171298812
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
4-bromo-2-nitro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171295829
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
3-[(S)-amino(cyclohexyl)methyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171255816
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
The IUPAC name of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile (CID 171299532) is 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile.
What is the SMILES notation for 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
The canonical SMILES for 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile is N#Cc1cc([C@H](C2CCCC2)N2CCNCC2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
The InChIKey is LTWPTCMWZOPFTE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-11-12-9-14(17(22)15(10-12)21(23)24)16(13-3-1-2-4-13)20-7-5-19-6-8-20/h9-10,13,16,19,22H,1-8H2/t16-/m0/s1.
What are the key properties of 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile?
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile has a molecular weight of 330.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile is sourced from PubChem (CID 171299532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).