[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide

C15H15BrCl3IN4O3 — CID 69045585

IUPAC[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide
SMILESC[N+](C)(C)NNc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2Cl)c1[N+](=O)[O-].[I-]
InChIInChI=1S/C15H15BrCl3N4O3.HI/c1-23(2,3)21-20-11-5-4-10(18)15(14(11)22(24)25)26-12-7-8(17)6-9(16)13(12)19;/h4-7,20-21H,1-3H3;1H/q+1;/p-1
InChIKeyYQJUZLRDNROOAZ-UHFFFAOYSA-M
MW612.48 g/mol
LogP2.65
Rot. Bonds6

About [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide

[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide (PubChem CID 69045585) has the molecular formula C15H15BrCl3IN4O3 and a molecular weight of 612.48 g/mol. Its IUPAC name is [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide
PubChem CID69045585
Molecular FormulaC15H15BrCl3IN4O3
Molecular Weight612.48 g/mol
Exact Mass609.84
IUPAC Name[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide
SMILESC[N+](C)(C)NNc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2Cl)c1[N+](=O)[O-].[I-]
InChIInChI=1S/C15H15BrCl3N4O3.HI/c1-23(2,3)21-20-11-5-4-10(18)15(14(11)22(24)25)26-12-7-8(17)6-9(16)13(12)19;/h4-7,20-21H,1-3H3;1H/q+1;/p-1
InChIKeyYQJUZLRDNROOAZ-UHFFFAOYSA-M
XLogP2.65
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide?
The IUPAC name of [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide (CID 69045585) is [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide.
What is the SMILES notation for [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide?
The canonical SMILES for [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide is C[N+](C)(C)NNc1ccc(Cl)c(Oc2cc(Cl)cc(Br)c2Cl)c1[N+](=O)[O-].[I-].
What is the InChIKey of [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide?
The InChIKey is YQJUZLRDNROOAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15BrCl3N4O3.HI/c1-23(2,3)21-20-11-5-4-10(18)15(14(11)22(24)25)26-12-7-8(17)6-9(16)13(12)19;/h4-7,20-21H,1-3H3;1H/q+1;/p-1.
What are the key properties of [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide?
[2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide has a molecular weight of 612.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3-bromo-2,5-dichlorophenoxy)-4-chloro-2-nitrophenyl]hydrazinyl]-trimethylazanium iodide is sourced from PubChem (CID 69045585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).