ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate

C20H20N4O7 — CID 46563052

IUPACethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O7/c1-2-31-20(26)15-11-14(12-16(13-15)23(27)28)19(25)22-9-7-21(8-10-22)17-5-3-4-6-18(17)24(29)30/h3-6,11-13H,2,7-10H2,1H3
InChIKeySZDOUEKYGRUKMZ-UHFFFAOYSA-N
MW428.40 g/mol
LogP2.64
Rot. Bonds6

About ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate

ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate (PubChem CID 46563052) has the molecular formula C20H20N4O7 and a molecular weight of 428.40 g/mol. Its IUPAC name is ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
PubChem CID46563052
Molecular FormulaC20H20N4O7
Molecular Weight428.40 g/mol
Exact Mass428.13
IUPAC Nameethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H20N4O7/c1-2-31-20(26)15-11-14(12-16(13-15)23(27)28)19(25)22-9-7-21(8-10-22)17-5-3-4-6-18(17)24(29)30/h3-6,11-13H,2,7-10H2,1H3
InChIKeySZDOUEKYGRUKMZ-UHFFFAOYSA-N
XLogP2.64
TPSA136.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.64
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

ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
ethyl 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 43010601
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-nitrophenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5187660
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(aminomethyl)phenyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone;hydrochloride
CID 119266930
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
CID 24541475
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
CID 51337947
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate (CID 46563052) is ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate is CCOC(=O)c1cc(C(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
The InChIKey is SZDOUEKYGRUKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O7/c1-2-31-20(26)15-11-14(12-16(13-15)23(27)28)19(25)22-9-7-21(8-10-22)17-5-3-4-6-18(17)24(29)30/h3-6,11-13H,2,7-10H2,1H3.
What are the key properties of ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate?
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate has a molecular weight of 428.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 46563052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).