4-bromo-2,3-dichloro-N-prop-2-enylaniline

C9H8BrCl2N — CID 107789045

IUPAC4-bromo-2,3-dichloro-N-prop-2-enylaniline
SMILESC=CCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H8BrCl2N/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h2-4,13H,1,5H2
InChIKeyOSGMXSOAIVFDOD-UHFFFAOYSA-N
MW280.98 g/mol
LogP4.35
Rot. Bonds3

About 4-bromo-2,3-dichloro-N-prop-2-enylaniline

4-bromo-2,3-dichloro-N-prop-2-enylaniline (PubChem CID 107789045) has the molecular formula C9H8BrCl2N and a molecular weight of 280.98 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-prop-2-enylaniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-prop-2-enylaniline
PubChem CID107789045
Molecular FormulaC9H8BrCl2N
Molecular Weight280.98 g/mol
Exact Mass278.92
IUPAC Name4-bromo-2,3-dichloro-N-prop-2-enylaniline
SMILESC=CCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C9H8BrCl2N/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h2-4,13H,1,5H2
InChIKeyOSGMXSOAIVFDOD-UHFFFAOYSA-N
XLogP4.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.98
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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-2,3-dichloro-N-prop-2-enylaniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-prop-2-enylaniline (CID 107789045) is 4-bromo-2,3-dichloro-N-prop-2-enylaniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-prop-2-enylaniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-prop-2-enylaniline is C=CCNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-prop-2-enylaniline?
The InChIKey is OSGMXSOAIVFDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2N/c1-2-5-13-7-4-3-6(10)8(11)9(7)12/h2-4,13H,1,5H2.
What are the key properties of 4-bromo-2,3-dichloro-N-prop-2-enylaniline?
4-bromo-2,3-dichloro-N-prop-2-enylaniline has a molecular weight of 280.98 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-prop-2-enylaniline is sourced from PubChem (CID 107789045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).