1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene

C9H8BrClO — CID 167530740

IUPAC1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene
SMILESCO/C=C/c1c(Cl)cccc1Br
InChIInChI=1S/C9H8BrClO/c1-12-6-5-7-8(10)3-2-4-9(7)11/h2-6H,1H3/b6-5+
InChIKeyGGZOMMUMMHDNDV-AATRIKPKSA-N
MW247.52 g/mol
LogP3.72
Rot. Bonds2

About 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene

1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene (PubChem CID 167530740) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene
PubChem CID167530740
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene
SMILESCO/C=C/c1c(Cl)cccc1Br
InChIInChI=1S/C9H8BrClO/c1-12-6-5-7-8(10)3-2-4-9(7)11/h2-6H,1H3/b6-5+
InChIKeyGGZOMMUMMHDNDV-AATRIKPKSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-[(E)-2-methoxyethenyl]-3-methylbenzene
CID 167712978
1-chloro-3-[(E)-2-methoxyethenyl]-2-methylbenzene
CID 167713006
3-(2,6-dichlorophenyl)-4-[(E)-2-methoxyethenyl]-5-methyl-1,2-oxazole;3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbaldehyde
CID 165035091
1-bromo-3-[(E)-2-methoxyethenyl]benzene
CID 67543608
2-chloro-6-[(E)-2-methoxyethenyl]pyridine
CID 153330913
1,3-dichloro-2-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 118370759
1,4-dichloro-2-(2-methoxyethenyl)benzene
CID 68671238
2-bromo-6-chloroaniline;2-chloro-6-methylaniline
CID 164960891
1-bromo-3-chloro-2-ethylbenzene
CID 54267312
1-bromo-2-(2-bromophenyl)-3-chlorobenzene
CID 67154117
2-bromo-1-(2-bromophenyl)-3-chlorobenzene
CID 175669907
1,2-dichlorobenzene;methyl formate
CID 162103259

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene?
The IUPAC name of 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene (CID 167530740) is 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene?
The canonical SMILES for 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene is CO/C=C/c1c(Cl)cccc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene?
The InChIKey is GGZOMMUMMHDNDV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H8BrClO/c1-12-6-5-7-8(10)3-2-4-9(7)11/h2-6H,1H3/b6-5+.
What are the key properties of 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene?
1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene has a molecular weight of 247.52 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-[(E)-2-methoxyethenyl]benzene is sourced from PubChem (CID 167530740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).