N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide

C13H14IN5O2 — CID 122626353

IUPACN,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide
SMILESCN(C)c1ccc(/N=N/c2ccc[nH+]c2)c([N+](=O)[O-])c1.[I-]
InChIInChI=1S/C13H13N5O2.HI/c1-17(2)11-5-6-12(13(8-11)18(19)20)16-15-10-4-3-7-14-9-10;/h3-9H,1-2H3;1H/b16-15+;
InChIKeyFRMKGOQPLRNODG-GEEYTBSJSA-N
MW399.19 g/mol
LogP-0.11
Rot. Bonds4

About N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide

N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide (PubChem CID 122626353) has the molecular formula C13H14IN5O2 and a molecular weight of 399.19 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide
PubChem CID122626353
Molecular FormulaC13H14IN5O2
Molecular Weight399.19 g/mol
Exact Mass399.02
IUPAC NameN,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide
SMILESCN(C)c1ccc(/N=N/c2ccc[nH+]c2)c([N+](=O)[O-])c1.[I-]
InChIInChI=1S/C13H13N5O2.HI/c1-17(2)11-5-6-12(13(8-11)18(19)20)16-15-10-4-3-7-14-9-10;/h3-9H,1-2H3;1H/b16-15+;
InChIKeyFRMKGOQPLRNODG-GEEYTBSJSA-N
XLogP-0.11
TPSA85.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide (CID 122626353) is N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide is CN(C)c1ccc(/N=N/c2ccc[nH+]c2)c([N+](=O)[O-])c1.[I-].
What is the InChIKey of N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide?
The InChIKey is FRMKGOQPLRNODG-GEEYTBSJSA-N. The full InChI is InChI=1S/C13H13N5O2.HI/c1-17(2)11-5-6-12(13(8-11)18(19)20)16-15-10-4-3-7-14-9-10;/h3-9H,1-2H3;1H/b16-15+;.
What are the key properties of N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide?
N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide has a molecular weight of 399.19 g/mol, XLogP of -0.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(pyridin-1-ium-3-yldiazenyl)aniline iodide is sourced from PubChem (CID 122626353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).