bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate

C20H20N4O8 — CID 87193432

IUPACbis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])N1CCN(C(=O)OCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N4O8/c25-19(31-13-15-5-1-3-7-17(15)23(27)28)21-9-11-22(12-10-21)20(26)32-14-16-6-2-4-8-18(16)24(29)30/h1-8H,9-14H2
InChIKeyBQNVWJKGYTZAGX-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.09
Rot. Bonds6

About bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate

bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate (PubChem CID 87193432) has the molecular formula C20H20N4O8 and a molecular weight of 444.40 g/mol. Its IUPAC name is bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
PubChem CID87193432
Molecular FormulaC20H20N4O8
Molecular Weight444.40 g/mol
Exact Mass444.13
IUPAC Namebis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1[N+](=O)[O-])N1CCN(C(=O)OCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20N4O8/c25-19(31-13-15-5-1-3-7-17(15)23(27)28)21-9-11-22(12-10-21)20(26)32-14-16-6-2-4-8-18(16)24(29)30/h1-8H,9-14H2
InChIKeyBQNVWJKGYTZAGX-UHFFFAOYSA-N
XLogP3.09
TPSA145.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl carbamate
CID 21490181
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate
CID 102498751
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 88607389
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methoxymethanamine
CID 175012109

Frequently Asked Questions

What is the IUPAC name of bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate?
The IUPAC name of bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate (CID 87193432) is bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate is O=C(OCc1ccccc1[N+](=O)[O-])N1CCN(C(=O)OCc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate?
The InChIKey is BQNVWJKGYTZAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8/c25-19(31-13-15-5-1-3-7-17(15)23(27)28)21-9-11-22(12-10-21)20(26)32-14-16-6-2-4-8-18(16)24(29)30/h1-8H,9-14H2.
What are the key properties of bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate?
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate has a molecular weight of 444.40 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 87193432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).