(Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

C18H22N8O12 — CID 177393759

About (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium

(Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 177393759) has the molecular formula C18H22N8O12 and a molecular weight of 542.42 g/mol. Its IUPAC name is (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

• Compound Name: (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
• PubChem CID: 177393759
• Molecular Formula: C18H22N8O12
• Molecular Weight: 542.42 g/mol
• Exact Mass: 542.14
• IUPAC Name: (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
• SMILES: COC(=O)C1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2C(=O)OC)c([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C18H22N8O12/c1-35-17(27)11-5-3-7-21(11)25(33)19-37-15-10-16(14(24(31)32)9-13(15)23(29)30)38-20-26(34)22-8-4-6-12(22)18(28)36-2/h9-12H,3-8H2,1-2H3/b25-19-,26-20-
• InChIKey: KEJYVRIEDJDMIE-DQIQZUARSA-N
• XLogP: 1.12
• TPSA: 240.68 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.42
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The IUPAC name of (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 177393759) is (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

What is the SMILES notation for (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The canonical SMILES for (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is COC(=O)C1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2C(=O)OC)c([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

The InChIKey is KEJYVRIEDJDMIE-DQIQZUARSA-N. The full InChI is InChI=1S/C18H22N8O12/c1-35-17(27)11-5-3-7-21(11)25(33)19-37-15-10-16(14(24(31)32)9-13(15)23(29)30)38-20-26(34)22-8-4-6-12(22)18(28)36-2/h9-12H,3-8H2,1-2H3/b25-19-,26-20-.

What are the key properties of (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?

(Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 542.42 g/mol, XLogP of 1.12, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-(2-methoxycarbonylpyrrolidin-1-yl)-[5-[(Z)-[(2-methoxycarbonylpyrrolidin-1-yl)-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 177393759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).