2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid

C18H17N3O6 — CID 4740905

IUPAC2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1O
InChIInChI=1S/C18H17N3O6/c22-16-6-5-14(11-15(16)18(24)25)19-7-9-20(10-8-19)17(23)12-1-3-13(4-2-12)21(26)27/h1-6,11,22H,7-10H2,(H,24,25)
InChIKeyYWFWSYBUDIWFRQ-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.96
Rot. Bonds4

About 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid

2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid (PubChem CID 4740905) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
PubChem CID4740905
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1O
InChIInChI=1S/C18H17N3O6/c22-16-6-5-14(11-15(16)18(24)25)19-7-9-20(10-8-19)17(23)12-1-3-13(4-2-12)21(26)27/h1-6,11,22H,7-10H2,(H,24,25)
InChIKeyYWFWSYBUDIWFRQ-UHFFFAOYSA-N
XLogP1.96
TPSA124.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.96
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

[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(3,5-difluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 9160956
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
5-(4-carbamoylpiperazin-1-yl)-2-hydroxybenzoic acid
CID 4740886
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
[4-(4-fluorophenoxy)phenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 16568601
[4-(4-nitrophenyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 26781797
(3-iodo-4-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 46374537

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid (CID 4740905) is 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid is O=C(O)c1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)ccc1O.
What is the InChIKey of 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid?
The InChIKey is YWFWSYBUDIWFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-16-6-5-14(11-15(16)18(24)25)19-7-9-20(10-8-19)17(23)12-1-3-13(4-2-12)21(26)27/h1-6,11,22H,7-10H2,(H,24,25).
What are the key properties of 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid?
2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid has a molecular weight of 371.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 4740905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).