1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone

C18H19N3O5 — CID 11453189

IUPAC1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c22-16-11-13(10-15(18(16)24)21(25)26)17(23)12-19-6-8-20(9-7-19)14-4-2-1-3-5-14/h1-5,10-11,22,24H,6-9,12H2
InChIKeyZAXWWDJDVSIZKN-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.01
Rot. Bonds5

About 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone

1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 11453189) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone
PubChem CID11453189
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c22-16-11-13(10-15(18(16)24)21(25)26)17(23)12-19-6-8-20(9-7-19)14-4-2-1-3-5-14/h1-5,10-11,22,24H,6-9,12H2
InChIKeyZAXWWDJDVSIZKN-UHFFFAOYSA-N
XLogP2.01
TPSA107.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone (CID 11453189) is 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccc2)CC1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ZAXWWDJDVSIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c22-16-11-13(10-15(18(16)24)21(25)26)17(23)12-19-6-8-20(9-7-19)14-4-2-1-3-5-14/h1-5,10-11,22,24H,6-9,12H2.
What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone?
1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 357.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 11453189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).