2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline

C10H10BrCl2N — CID 81429828

IUPAC2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline
SMILESClC/C=C/CNc1cc(Cl)ccc1Br
InChIInChI=1S/C10H10BrCl2N/c11-9-4-3-8(13)7-10(9)14-6-2-1-5-12/h1-4,7,14H,5-6H2/b2-1+
InChIKeyPQDCSYCCDLXWAK-OWOJBTEDSA-N
MW295.01 g/mol
LogP4.31
Rot. Bonds4

About 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline

2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline (PubChem CID 81429828) has the molecular formula C10H10BrCl2N and a molecular weight of 295.01 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline
PubChem CID81429828
Molecular FormulaC10H10BrCl2N
Molecular Weight295.01 g/mol
Exact Mass292.94
IUPAC Name2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline
SMILESClC/C=C/CNc1cc(Cl)ccc1Br
InChIInChI=1S/C10H10BrCl2N/c11-9-4-3-8(13)7-10(9)14-6-2-1-5-12/h1-4,7,14H,5-6H2/b2-1+
InChIKeyPQDCSYCCDLXWAK-OWOJBTEDSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.01
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline (CID 81429828) is 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline is ClC/C=C/CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline?
The InChIKey is PQDCSYCCDLXWAK-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H10BrCl2N/c11-9-4-3-8(13)7-10(9)14-6-2-1-5-12/h1-4,7,14H,5-6H2/b2-1+.
What are the key properties of 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline?
2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline has a molecular weight of 295.01 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(E)-4-chlorobut-2-enyl]aniline is sourced from PubChem (CID 81429828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).