5-bromo-2-prop-2-enoxyaniline

C9H10BrNO — CID 21075371

IUPAC5-bromo-2-prop-2-enoxyaniline
SMILESC=CCOc1ccc(Br)cc1N
InChIInChI=1S/C9H10BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5,11H2
InChIKeyOZERBGUUWVWMLJ-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.60
Rot. Bonds3

About 5-bromo-2-prop-2-enoxyaniline

5-bromo-2-prop-2-enoxyaniline (PubChem CID 21075371) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 5-bromo-2-prop-2-enoxyaniline.

Molecular Properties

Compound Name5-bromo-2-prop-2-enoxyaniline
PubChem CID21075371
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name5-bromo-2-prop-2-enoxyaniline
SMILESC=CCOc1ccc(Br)cc1N
InChIInChI=1S/C9H10BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5,11H2
InChIKeyOZERBGUUWVWMLJ-UHFFFAOYSA-N
XLogP2.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-enoxyaniline?
The IUPAC name of 5-bromo-2-prop-2-enoxyaniline (CID 21075371) is 5-bromo-2-prop-2-enoxyaniline.
What is the SMILES notation for 5-bromo-2-prop-2-enoxyaniline?
The canonical SMILES for 5-bromo-2-prop-2-enoxyaniline is C=CCOc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-prop-2-enoxyaniline?
The InChIKey is OZERBGUUWVWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-2-5-12-9-4-3-7(10)6-8(9)11/h2-4,6H,1,5,11H2.
What are the key properties of 5-bromo-2-prop-2-enoxyaniline?
5-bromo-2-prop-2-enoxyaniline has a molecular weight of 228.09 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-enoxyaniline is sourced from PubChem (CID 21075371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).