2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate

C18H17N3O5 — CID 7494298

IUPAC2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5/c22-17(13-3-1-2-4-14(13)18(23)24)12-5-6-15(16(11-12)21(25)26)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2,(H,23,24)
InChIKeyAACVSJWFFWHLJA-UHFFFAOYSA-N
MW355.35 g/mol
LogP-0.43
Rot. Bonds5

About 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate

2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate (PubChem CID 7494298) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate.

Molecular Properties

Compound Name2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate
PubChem CID7494298
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Name2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate
SMILESO=C([O-])c1ccccc1C(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N3O5/c22-17(13-3-1-2-4-14(13)18(23)24)12-5-6-15(16(11-12)21(25)26)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2,(H,23,24)
InChIKeyAACVSJWFFWHLJA-UHFFFAOYSA-N
XLogP-0.43
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 5-0.43
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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Related Compounds

methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
CID 7062366
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
N'-(2-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
CID 36597374
N-methyl-2-[1-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]benzamide
CID 143806198
N-[2-(methylcarbamoyl)phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 34752127
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate?
The IUPAC name of 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate (CID 7494298) is 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate.
What is the SMILES notation for 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate?
The canonical SMILES for 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate is O=C([O-])c1ccccc1C(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate?
The InChIKey is AACVSJWFFWHLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c22-17(13-3-1-2-4-14(13)18(23)24)12-5-6-15(16(11-12)21(25)26)20-9-7-19-8-10-20/h1-6,11,19H,7-10H2,(H,23,24).
What are the key properties of 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate?
2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate has a molecular weight of 355.35 g/mol, XLogP of -0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate is sourced from PubChem (CID 7494298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).