methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate

C12H16N3O4+ — CID 7062366

IUPACmethyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-19-12(16)9-2-3-10(11(8-9)15(17)18)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1
InChIKeyYKSGLWWWNVWICU-UHFFFAOYSA-O
MW266.28 g/mol
LogP-0.24
Rot. Bonds3

About methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate

methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate (PubChem CID 7062366) has the molecular formula C12H16N3O4+ and a molecular weight of 266.28 g/mol. Its IUPAC name is methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
PubChem CID7062366
Molecular FormulaC12H16N3O4+
Molecular Weight266.28 g/mol
Exact Mass266.11
IUPAC Namemethyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-19-12(16)9-2-3-10(11(8-9)15(17)18)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1
InChIKeyYKSGLWWWNVWICU-UHFFFAOYSA-O
XLogP-0.24
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
methyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 2765770
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 2946986
methyl 4-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-3-nitrobenzoate
CID 3536853
methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
CID 71145373
methyl 3-nitro-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 5180144
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
2-(3-nitro-4-piperazin-4-ium-1-ylbenzoyl)benzoate
CID 7494298
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate?
The IUPAC name of methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate (CID 7062366) is methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate.
What is the SMILES notation for methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate?
The canonical SMILES for methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate is COC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate?
The InChIKey is YKSGLWWWNVWICU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O4/c1-19-12(16)9-2-3-10(11(8-9)15(17)18)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1.
What are the key properties of methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate?
methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate has a molecular weight of 266.28 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-piperazin-4-ium-1-ylbenzoate is sourced from PubChem (CID 7062366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).