(Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium

C12H17N5O6 — CID 24882336

IUPAC(Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium
SMILESCC(C)N(C(C)C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O6/c1-8(2)14(9(3)4)17(22)13-23-12-6-5-10(15(18)19)7-11(12)16(20)21/h5-9H,1-4H3/b17-13-
InChIKeyOZXKYXIEUYQIDB-LGMDPLHJSA-N
MW327.30 g/mol
LogP2.79
Rot. Bonds7

About (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium

(Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium (PubChem CID 24882336) has the molecular formula C12H17N5O6 and a molecular weight of 327.30 g/mol. Its IUPAC name is (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium
PubChem CID24882336
Molecular FormulaC12H17N5O6
Molecular Weight327.30 g/mol
Exact Mass327.12
IUPAC Name(Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium
SMILESCC(C)N(C(C)C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N5O6/c1-8(2)14(9(3)4)17(22)13-23-12-6-5-10(15(18)19)7-11(12)16(20)21/h5-9H,1-4H3/b17-13-
InChIKeyOZXKYXIEUYQIDB-LGMDPLHJSA-N
XLogP2.79
TPSA137.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

Ammonium Picrate
CID 8577
Ethyl 4-(2-(2,4-dinitrophenoxy)-1-oxidodiazenyl)-1-piperazinecarboxylate
CID 9572720
Sodium 2,4-dinitrophenolate
CID 70533
Picric acid, potassium salt
CID 68454
O-(2,4-dinitrophenyl)hydroxylamine
CID 87140
Diazodinitrophenol
CID 5463880
Picrate
CID 4432340
Silver Picrate
CID 8976
Phenol, 2,4-dinitro-, ion(1-)
CID 167909
(Z)-(2,4-dinitrophenoxy)imino-(4-ethoxycarbonyl-3-methylpiperazin-1-yl)-oxidoazanium
CID 24868335
(2,4-Dinitrophenoxy)imino-(4-ethoxycarbonylpiperazin-1-yl)-oxidoazanium
CID 406562
1-[4-Ethoxycarbonyl)homopiperazine-1-yl]diazen-1-ium-1,2-dio late.
CID 11567470

Frequently Asked Questions

What is the IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium?
The IUPAC name of (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium (CID 24882336) is (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium.
What is the SMILES notation for (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium?
The canonical SMILES for (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium is CC(C)N(C(C)C)/[N+]([O-])=N/Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium?
The InChIKey is OZXKYXIEUYQIDB-LGMDPLHJSA-N. The full InChI is InChI=1S/C12H17N5O6/c1-8(2)14(9(3)4)17(22)13-23-12-6-5-10(15(18)19)7-11(12)16(20)21/h5-9H,1-4H3/b17-13-.
What are the key properties of (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium?
(Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium has a molecular weight of 327.30 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2,4-dinitrophenoxy)imino-[di(propan-2-yl)amino]-oxidoazanium is sourced from PubChem (CID 24882336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).