2-bromo-6-methanimidoyl-4-methoxyaniline

C8H9BrN2O — CID 167075235

IUPAC2-bromo-6-methanimidoyl-4-methoxyaniline
SMILES[H]/N=C/c1cc(OC)cc(Br)c1N
InChIInChI=1S/C8H9BrN2O/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,10H,11H2,1H3/b10-4+
InChIKeyQZZKXFDETSUTEV-ONNFQVAWSA-N
MW229.08 g/mol
LogP2.04
Rot. Bonds2

About 2-bromo-6-methanimidoyl-4-methoxyaniline

2-bromo-6-methanimidoyl-4-methoxyaniline (PubChem CID 167075235) has the molecular formula C8H9BrN2O and a molecular weight of 229.08 g/mol. Its IUPAC name is 2-bromo-6-methanimidoyl-4-methoxyaniline.

Molecular Properties

Compound Name2-bromo-6-methanimidoyl-4-methoxyaniline
PubChem CID167075235
Molecular FormulaC8H9BrN2O
Molecular Weight229.08 g/mol
Exact Mass227.99
IUPAC Name2-bromo-6-methanimidoyl-4-methoxyaniline
SMILES[H]/N=C/c1cc(OC)cc(Br)c1N
InChIInChI=1S/C8H9BrN2O/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,10H,11H2,1H3/b10-4+
InChIKeyQZZKXFDETSUTEV-ONNFQVAWSA-N
XLogP2.04
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dibromo-4-methoxyaniline
CID 542895
2-methanimidoyl-4-methoxyaniline
CID 91224663
(2-amino-3-methanimidoyl-5-methylphenyl) thiohypochlorite
CID 164573702
2-methanimidoyl-5-methoxybenzenethiol
CID 142393171
5-methanimidoyl-2-methoxy-4-methylaniline
CID 143227854
2,6-dibromo-4-ethoxyaniline
CID 14043930
5-bromo-2-methanimidoyl-3-methoxyaniline
CID 130265419
2-methanimidoyl-4-methyl-6-methylsulfanylaniline;nitroxyl
CID 164573873
1-(2-amino-3-bromo-5-methoxyphenyl)-2-chloropropan-1-one
CID 71713899
N-(2-bromo-6-ethenyl-4-methoxyphenyl)methanimine
CID 166552684
3-methanimidoyl-4-methylaniline
CID 142987257
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methanimidoyl-4-methoxyaniline?
The IUPAC name of 2-bromo-6-methanimidoyl-4-methoxyaniline (CID 167075235) is 2-bromo-6-methanimidoyl-4-methoxyaniline.
What is the SMILES notation for 2-bromo-6-methanimidoyl-4-methoxyaniline?
The canonical SMILES for 2-bromo-6-methanimidoyl-4-methoxyaniline is [H]/N=C/c1cc(OC)cc(Br)c1N.
What is the InChIKey of 2-bromo-6-methanimidoyl-4-methoxyaniline?
The InChIKey is QZZKXFDETSUTEV-ONNFQVAWSA-N. The full InChI is InChI=1S/C8H9BrN2O/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,10H,11H2,1H3/b10-4+.
What are the key properties of 2-bromo-6-methanimidoyl-4-methoxyaniline?
2-bromo-6-methanimidoyl-4-methoxyaniline has a molecular weight of 229.08 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methanimidoyl-4-methoxyaniline is sourced from PubChem (CID 167075235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).