5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol

C16H23N3O4 — CID 171274218

IUPAC5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc([C@H](C2CCCC2)N2CCNCC2)cc(O)c1O
InChIInChI=1S/C16H23N3O4/c20-14-10-12(9-13(16(14)21)19(22)23)15(11-3-1-2-4-11)18-7-5-17-6-8-18/h9-11,15,17,20-21H,1-8H2/t15-/m0/s1
InChIKeyQVDGBOSPSOGNPJ-HNNXBMFYSA-N
MW321.38 g/mol
LogP2.14
Rot. Bonds4

About 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol

5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol (PubChem CID 171274218) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
PubChem CID171274218
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1cc([C@H](C2CCCC2)N2CCNCC2)cc(O)c1O
InChIInChI=1S/C16H23N3O4/c20-14-10-12(9-13(16(14)21)19(22)23)15(11-3-1-2-4-11)18-7-5-17-6-8-18/h9-11,15,17,20-21H,1-8H2/t15-/m0/s1
InChIKeyQVDGBOSPSOGNPJ-HNNXBMFYSA-N
XLogP2.14
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434
1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291436
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxy-5-nitrobenzonitrile
CID 171299532
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
2-[(S)-cyclopentyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol
CID 171299212
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171284859
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol (CID 171274218) is 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol is O=[N+]([O-])c1cc([C@H](C2CCCC2)N2CCNCC2)cc(O)c1O.
What is the InChIKey of 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol?
The InChIKey is QVDGBOSPSOGNPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N3O4/c20-14-10-12(9-13(16(14)21)19(22)23)15(11-3-1-2-4-11)18-7-5-17-6-8-18/h9-11,15,17,20-21H,1-8H2/t15-/m0/s1.
What are the key properties of 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol?
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol has a molecular weight of 321.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 171274218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).