4-bromo-2-prop-2-enylaniline

C9H10BrN — CID 53416398

IUPAC4-bromo-2-prop-2-enylaniline
SMILESC=CCc1cc(Br)ccc1N
InChIInChI=1S/C9H10BrN/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6H,1,3,11H2
InChIKeyZKMFHNSVXGOZDZ-UHFFFAOYSA-N
MW212.09 g/mol
LogP2.76
Rot. Bonds2

About 4-bromo-2-prop-2-enylaniline

4-bromo-2-prop-2-enylaniline (PubChem CID 53416398) has the molecular formula C9H10BrN and a molecular weight of 212.09 g/mol. Its IUPAC name is 4-bromo-2-prop-2-enylaniline.

Molecular Properties

Compound Name4-bromo-2-prop-2-enylaniline
PubChem CID53416398
Molecular FormulaC9H10BrN
Molecular Weight212.09 g/mol
Exact Mass211.00
IUPAC Name4-bromo-2-prop-2-enylaniline
SMILESC=CCc1cc(Br)ccc1N
InChIInChI=1S/C9H10BrN/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6H,1,3,11H2
InChIKeyZKMFHNSVXGOZDZ-UHFFFAOYSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-bromo-2-prop-2-enylaniline?
The IUPAC name of 4-bromo-2-prop-2-enylaniline (CID 53416398) is 4-bromo-2-prop-2-enylaniline.
What is the SMILES notation for 4-bromo-2-prop-2-enylaniline?
The canonical SMILES for 4-bromo-2-prop-2-enylaniline is C=CCc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-prop-2-enylaniline?
The InChIKey is ZKMFHNSVXGOZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN/c1-2-3-7-6-8(10)4-5-9(7)11/h2,4-6H,1,3,11H2.
What are the key properties of 4-bromo-2-prop-2-enylaniline?
4-bromo-2-prop-2-enylaniline has a molecular weight of 212.09 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-prop-2-enylaniline is sourced from PubChem (CID 53416398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).