4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate

C17H19N3O3 — CID 7308060

IUPAC4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])cc1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3/c21-16-6-7-17(20(22)23)14(12-16)13-18-8-10-19(11-9-18)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2
InChIKeyPPJSSEWXZJRLLD-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.57
Rot. Bonds4

About 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate

4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate (PubChem CID 7308060) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate.

Molecular Properties

Compound Name4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate
PubChem CID7308060
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate
SMILESO=[N+]([O-])c1ccc([O-])cc1C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3/c21-16-6-7-17(20(22)23)14(12-16)13-18-8-10-19(11-9-18)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2
InChIKeyPPJSSEWXZJRLLD-UHFFFAOYSA-N
XLogP0.57
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 6962469
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-[(2,5-difluorophenyl)methyl]-4-phenylpiperazin-1-ium
CID 6942759
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 7925966
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
4-(3-benzyl-4-nitrophenyl)morpholine
CID 58425611

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate?
The IUPAC name of 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate (CID 7308060) is 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate.
What is the SMILES notation for 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate?
The canonical SMILES for 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate is O=[N+]([O-])c1ccc([O-])cc1C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate?
The InChIKey is PPJSSEWXZJRLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-16-6-7-17(20(22)23)14(12-16)13-18-8-10-19(11-9-18)15-4-2-1-3-5-15/h1-7,12,21H,8-11,13H2.
What are the key properties of 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate?
4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate has a molecular weight of 313.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate is sourced from PubChem (CID 7308060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).