1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one

C19H21N3O4 — CID 67549690

IUPAC1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one
SMILESCC(=O)C(O)(c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c1-15(23)19(24,17-9-5-6-10-18(17)22(25)26)21-13-11-20(12-14-21)16-7-3-2-4-8-16/h2-10,24H,11-14H2,1H3
InChIKeyJQZJXONUXSPDBK-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.15
Rot. Bonds5

About 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one

1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one (PubChem CID 67549690) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one
PubChem CID67549690
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one
SMILESCC(=O)C(O)(c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O4/c1-15(23)19(24,17-9-5-6-10-18(17)22(25)26)21-13-11-20(12-14-21)16-7-3-2-4-8-16/h2-10,24H,11-14H2,1H3
InChIKeyJQZJXONUXSPDBK-UHFFFAOYSA-N
XLogP2.15
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.15
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one (CID 67549690) is 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one is CC(=O)C(O)(c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one?
The InChIKey is JQZJXONUXSPDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-15(23)19(24,17-9-5-6-10-18(17)22(25)26)21-13-11-20(12-14-21)16-7-3-2-4-8-16/h2-10,24H,11-14H2,1H3.
What are the key properties of 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one?
1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one has a molecular weight of 355.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-(2-nitrophenyl)-1-(4-phenylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 67549690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).