N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline

C13H13BrN4O3 — CID 80924191

IUPACN-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
SMILESCOc1ccc(Br)c(Nc2cccc(NN)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O3/c1-21-8-5-6-9(14)12(7-8)16-10-3-2-4-11(17-15)13(10)18(19)20/h2-7,16-17H,15H2,1H3
InChIKeyIQJVSLLZECPTQJ-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.40
Rot. Bonds5

About N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline

N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline (PubChem CID 80924191) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
PubChem CID80924191
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC NameN-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
SMILESCOc1ccc(Br)c(Nc2cccc(NN)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O3/c1-21-8-5-6-9(14)12(7-8)16-10-3-2-4-11(17-15)13(10)18(19)20/h2-7,16-17H,15H2,1H3
InChIKeyIQJVSLLZECPTQJ-UHFFFAOYSA-N
XLogP3.40
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline
CID 80928610
N-(2,6-dibromophenyl)-3-hydrazinyl-2-nitroaniline
CID 107604853
4-bromo-2,3-dichloro-N-(3-hydrazinyl-2-nitrophenyl)aniline
CID 107795411
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624
N-(5-bromo-2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80906963
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963
N-(2-bromo-5-fluorophenyl)-3-fluoro-2-nitroaniline
CID 107637212
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
N-(2,3-dichlorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80917166
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline?
The IUPAC name of N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline (CID 80924191) is N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline.
What is the SMILES notation for N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline?
The canonical SMILES for N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline is COc1ccc(Br)c(Nc2cccc(NN)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline?
The InChIKey is IQJVSLLZECPTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c1-21-8-5-6-9(14)12(7-8)16-10-3-2-4-11(17-15)13(10)18(19)20/h2-7,16-17H,15H2,1H3.
What are the key properties of N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline?
N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline has a molecular weight of 353.18 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methoxyphenyl)-3-hydrazinyl-2-nitroaniline is sourced from PubChem (CID 80924191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).