ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate

C15H20N6O6 — CID 5206473

IUPACethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C15H20N6O6/c1-2-26-15(23)20-6-4-19(5-7-20)11-9-10(16-3-8-22)14(21(24)25)13-12(11)17-27-18-13/h9,16,22H,2-8H2,1H3
InChIKeyUPKZIQATUXZIOK-UHFFFAOYSA-N
MW380.36 g/mol
LogP0.81
Rot. Bonds6

About ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate

ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate (PubChem CID 5206473) has the molecular formula C15H20N6O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate
PubChem CID5206473
Molecular FormulaC15H20N6O6
Molecular Weight380.36 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1
InChIInChI=1S/C15H20N6O6/c1-2-26-15(23)20-6-4-19(5-7-20)11-9-10(16-3-8-22)14(21(24)25)13-12(11)17-27-18-13/h9,16,22H,2-8H2,1H3
InChIKeyUPKZIQATUXZIOK-UHFFFAOYSA-N
XLogP0.81
TPSA147.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate (CID 5206473) is ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(NCCO)c([N+](=O)[O-])c3nonc23)CC1.
What is the InChIKey of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
The InChIKey is UPKZIQATUXZIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O6/c1-2-26-15(23)20-6-4-19(5-7-20)11-9-10(16-3-8-22)14(21(24)25)13-12(11)17-27-18-13/h9,16,22H,2-8H2,1H3.
What are the key properties of ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate?
ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate has a molecular weight of 380.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(2-hydroxyethylamino)-4-nitro-2,1,3-benzoxadiazol-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5206473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).