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

C16H18N8O12 — CID 25146076

IUPAC(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESO=C(O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N8O12/c25-15(26)9-3-1-5-19(9)23(33)17-35-13-8-14(12(22(31)32)7-11(13)21(29)30)36-18-24(34)20-6-2-4-10(20)16(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28)/b23-17-,24-18-/t9-,10-/m0/s1
InChIKeyYIYHHFNVWSZVJN-QZPWUBIFSA-N
MW514.36 g/mol
LogP0.94
Rot. Bonds10

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

(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (PubChem CID 25146076) has the molecular formula C16H18N8O12 and a molecular weight of 514.36 g/mol. Its IUPAC name is (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
PubChem CID25146076
Molecular FormulaC16H18N8O12
Molecular Weight514.36 g/mol
Exact Mass514.10
IUPAC Name(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
SMILESO=C(O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N8O12/c25-15(26)9-3-1-5-19(9)23(33)17-35-13-8-14(12(22(31)32)7-11(13)21(29)30)36-18-24(34)20-6-2-4-10(20)16(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28)/b23-17-,24-18-/t9-,10-/m0/s1
InChIKeyYIYHHFNVWSZVJN-QZPWUBIFSA-N
XLogP0.94
TPSA262.68 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium (CID 25146076) is (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is O=C(O)[C@@H]1CCCN1/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCC[C@H]2C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
The InChIKey is YIYHHFNVWSZVJN-QZPWUBIFSA-N. The full InChI is InChI=1S/C16H18N8O12/c25-15(26)9-3-1-5-19(9)23(33)17-35-13-8-14(12(22(31)32)7-11(13)21(29)30)36-18-24(34)20-6-2-4-10(20)16(27)28/h7-10H,1-6H2,(H,25,26)(H,27,28)/b23-17-,24-18-/t9-,10-/m0/s1.
What are the key properties of (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium?
(Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium has a molecular weight of 514.36 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(2S)-2-carboxypyrrolidin-1-yl]-[5-[(Z)-[[(2S)-2-carboxypyrrolidin-1-yl]-oxidoazaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium is sourced from PubChem (CID 25146076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).