3-bromo-4-methoxyaniline

C7H8BrNO — CID 961083

IUPAC3-bromo-4-methoxyaniline
SMILESCOc1ccc(N)cc1Br
InChIInChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyNMUFTXMBONJQTC-UHFFFAOYSA-N
MW202.05 g/mol
LogP2.04
Rot. Bonds1

About 3-bromo-4-methoxyaniline

3-bromo-4-methoxyaniline (PubChem CID 961083) has the molecular formula C7H8BrNO and a molecular weight of 202.05 g/mol. Its IUPAC name is 3-bromo-4-methoxyaniline.

Molecular Properties

Compound Name3-bromo-4-methoxyaniline
PubChem CID961083
Molecular FormulaC7H8BrNO
Molecular Weight202.05 g/mol
Exact Mass200.98
IUPAC Name3-bromo-4-methoxyaniline
SMILESCOc1ccc(N)cc1Br
InChIInChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3
InChIKeyNMUFTXMBONJQTC-UHFFFAOYSA-N
XLogP2.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxyaniline?
The IUPAC name of 3-bromo-4-methoxyaniline (CID 961083) is 3-bromo-4-methoxyaniline.
What is the SMILES notation for 3-bromo-4-methoxyaniline?
The canonical SMILES for 3-bromo-4-methoxyaniline is COc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-methoxyaniline?
The InChIKey is NMUFTXMBONJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3.
What are the key properties of 3-bromo-4-methoxyaniline?
3-bromo-4-methoxyaniline has a molecular weight of 202.05 g/mol, XLogP of 2.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxyaniline is sourced from PubChem (CID 961083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).