1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol

C13H19N3O4 — CID 4690374

IUPAC1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)CN1CCNCC1
InChIInChI=1S/C13H19N3O4/c1-20-13-3-2-10(16(18)19)8-11(13)12(17)9-15-6-4-14-5-7-15/h2-3,8,12,14,17H,4-7,9H2,1H3
InChIKeyVRCASHXZRSDEPO-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.54
Rot. Bonds5

About 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol

1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol (PubChem CID 4690374) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
PubChem CID4690374
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol
SMILESCOc1ccc([N+](=O)[O-])cc1C(O)CN1CCNCC1
InChIInChI=1S/C13H19N3O4/c1-20-13-3-2-10(16(18)19)8-11(13)12(17)9-15-6-4-14-5-7-15/h2-3,8,12,14,17H,4-7,9H2,1H3
InChIKeyVRCASHXZRSDEPO-UHFFFAOYSA-N
XLogP0.54
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 4019021
1-(2-methoxy-4,5-dimethylphenyl)-2-piperazin-1-ylethanol
CID 5136943
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
1-(2-methyl-5-nitrophenoxy)-3-piperazin-1-ylpropan-2-ol
CID 65448890
(2-methoxy-5-nitrophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134061269
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
1-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82093877
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
3-methyl-3-(3-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139639352
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
6-(1-hydroxy-2-piperazin-1-ylethyl)-4-methoxypyridine-3-carbonitrile
CID 59568649

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol (CID 4690374) is 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol is COc1ccc([N+](=O)[O-])cc1C(O)CN1CCNCC1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol?
The InChIKey is VRCASHXZRSDEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-13-3-2-10(16(18)19)8-11(13)12(17)9-15-6-4-14-5-7-15/h2-3,8,12,14,17H,4-7,9H2,1H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol?
1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol has a molecular weight of 281.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-2-piperazin-1-ylethanol is sourced from PubChem (CID 4690374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).