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

C18H22N8O12 — CID 25146178

IUPAC(Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCOC(=O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)OC)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=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-/t11-,12-/m0/s1
InChIKeyKEJYVRIEDJDMIE-SCYZUBQRSA-N
MW542.42 g/mol
LogP1.12
Rot. Bonds10

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

(Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 25146178) has the molecular formula C18H22N8O12 and a molecular weight of 542.42 g/mol. Its IUPAC name is (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID25146178
Molecular FormulaC18H22N8O12
Molecular Weight542.42 g/mol
Exact Mass542.14
IUPAC Name(Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESCOC(=O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)OC)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=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-/t11-,12-/m0/s1
InChIKeyKEJYVRIEDJDMIE-SCYZUBQRSA-N
XLogP1.12
TPSA240.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.42
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 25146178) is (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is COC(=O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)OC)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is KEJYVRIEDJDMIE-SCYZUBQRSA-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-/t11-,12-/m0/s1.
What are the key properties of (Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-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)-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 25146178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).