4-bromo-3-methoxyaniline

C7H8BrNO — CID 7018254

IUPAC4-bromo-3-methoxyaniline
SMILESCOc1cc(N)ccc1Br
InChIInChI=1S/C7H8BrNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChIKeyRUTNWXBHRAIQSP-UHFFFAOYSA-N
MW202.05 g/mol
LogP2.04
Rot. Bonds1

About 4-bromo-3-methoxyaniline

4-bromo-3-methoxyaniline (PubChem CID 7018254) has the molecular formula C7H8BrNO and a molecular weight of 202.05 g/mol. Its IUPAC name is 4-bromo-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-3-methoxyaniline
PubChem CID7018254
Molecular FormulaC7H8BrNO
Molecular Weight202.05 g/mol
Exact Mass200.98
IUPAC Name4-bromo-3-methoxyaniline
SMILESCOc1cc(N)ccc1Br
InChIInChI=1S/C7H8BrNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
InChIKeyRUTNWXBHRAIQSP-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 4-bromo-3-methoxyaniline?
The IUPAC name of 4-bromo-3-methoxyaniline (CID 7018254) is 4-bromo-3-methoxyaniline.
What is the SMILES notation for 4-bromo-3-methoxyaniline?
The canonical SMILES for 4-bromo-3-methoxyaniline is COc1cc(N)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxyaniline?
The InChIKey is RUTNWXBHRAIQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3.
What are the key properties of 4-bromo-3-methoxyaniline?
4-bromo-3-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 4-bromo-3-methoxyaniline is sourced from PubChem (CID 7018254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).