3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid

C17H15N5O8 — CID 3656298

IUPAC3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15N5O8/c23-17(24)14-9-13(21(27)28)10-15(22(29)30)16(14)19-7-5-18(6-8-19)11-1-3-12(4-2-11)20(25)26/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyIWGHILOSIHAGFL-UHFFFAOYSA-N
MW417.33 g/mol
LogP2.44
Rot. Bonds6

About 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid

3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid (PubChem CID 3656298) has the molecular formula C17H15N5O8 and a molecular weight of 417.33 g/mol. Its IUPAC name is 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
PubChem CID3656298
Molecular FormulaC17H15N5O8
Molecular Weight417.33 g/mol
Exact Mass417.09
IUPAC Name3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C17H15N5O8/c23-17(24)14-9-13(21(27)28)10-15(22(29)30)16(14)19-7-5-18(6-8-19)11-1-3-12(4-2-11)20(25)26/h1-4,9-10H,5-8H2,(H,23,24)
InChIKeyIWGHILOSIHAGFL-UHFFFAOYSA-N
XLogP2.44
TPSA173.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
CID 132593438
2-(3-methylpiperidin-1-yl)-3,5-dinitrobenzoic acid
CID 132591550
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
2-hydroxy-5-[4-(4-nitrobenzoyl)piperazin-1-yl]benzoic acid
CID 4740905
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid (CID 3656298) is 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid?
The InChIKey is IWGHILOSIHAGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O8/c23-17(24)14-9-13(21(27)28)10-15(22(29)30)16(14)19-7-5-18(6-8-19)11-1-3-12(4-2-11)20(25)26/h1-4,9-10H,5-8H2,(H,23,24).
What are the key properties of 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid?
3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid has a molecular weight of 417.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 3656298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).