(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium

C12H16N8O8 — CID 25179306

IUPAC(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium
SMILESCN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N8O8/c1-15(2)19(25)13-27-11-8-12(10(18(23)24)7-9(11)17(21)22)28-14-20(26)16-5-3-4-6-16/h7-8H,3-6H2,1-2H3/b19-13-,20-14-
InChIKeyTUWLBJKEBDSAPP-AXPXABNXSA-N
MW400.31 g/mol
LogP1.50
Rot. Bonds8

About (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium

(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium (PubChem CID 25179306) has the molecular formula C12H16N8O8 and a molecular weight of 400.31 g/mol. Its IUPAC name is (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium.

Molecular Properties

Compound Name(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium
PubChem CID25179306
Molecular FormulaC12H16N8O8
Molecular Weight400.31 g/mol
Exact Mass400.11
IUPAC Name(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium
SMILESCN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N8O8/c1-15(2)19(25)13-27-11-8-12(10(18(23)24)7-9(11)17(21)22)28-14-20(26)16-5-3-4-6-16/h7-8H,3-6H2,1-2H3/b19-13-,20-14-
InChIKeyTUWLBJKEBDSAPP-AXPXABNXSA-N
XLogP1.50
TPSA188.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
The IUPAC name of (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium (CID 25179306) is (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium.
What is the SMILES notation for (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
The canonical SMILES for (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium is CN(C)/[N+]([O-])=N/Oc1cc(O/N=[N+](\[O-])N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
The InChIKey is TUWLBJKEBDSAPP-AXPXABNXSA-N. The full InChI is InChI=1S/C12H16N8O8/c1-15(2)19(25)13-27-11-8-12(10(18(23)24)7-9(11)17(21)22)28-14-20(26)16-5-3-4-6-16/h7-8H,3-6H2,1-2H3/b19-13-,20-14-.
What are the key properties of (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium?
(Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium has a molecular weight of 400.31 g/mol, XLogP of 1.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-dimethylamino-[2,4-dinitro-5-[(Z)-[oxido(pyrrolidin-1-yl)azaniumylidene]amino]oxyphenoxy]imino-oxidoazanium is sourced from PubChem (CID 25179306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).