1-(2-bromoethyl)-3-chloro-2-nitrobenzene

C8H7BrClNO2 — CID 151932665

IUPAC1-(2-bromoethyl)-3-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cccc1CCBr
InChIInChI=1S/C8H7BrClNO2/c9-5-4-6-2-1-3-7(10)8(6)11(12)13/h1-3H,4-5H2
InChIKeySZCYLLOXVPYOFY-UHFFFAOYSA-N
MW264.51 g/mol
LogP3.19
Rot. Bonds3

About 1-(2-bromoethyl)-3-chloro-2-nitrobenzene

1-(2-bromoethyl)-3-chloro-2-nitrobenzene (PubChem CID 151932665) has the molecular formula C8H7BrClNO2 and a molecular weight of 264.51 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-chloro-2-nitrobenzene
PubChem CID151932665
Molecular FormulaC8H7BrClNO2
Molecular Weight264.51 g/mol
Exact Mass262.93
IUPAC Name1-(2-bromoethyl)-3-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1c(Cl)cccc1CCBr
InChIInChI=1S/C8H7BrClNO2/c9-5-4-6-2-1-3-7(10)8(6)11(12)13/h1-3H,4-5H2
InChIKeySZCYLLOXVPYOFY-UHFFFAOYSA-N
XLogP3.19
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(3-chloropropyl)-2-nitrobenzene
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1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
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2-(2-bromoethyl)-1-nitronaphthalene
CID 18370855
4-[[3-(2-bromoethyl)-2-nitrophenyl]methyl]morpholine
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1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
CID 91725539
1-[(2-bromophenyl)methoxy]-3-chloro-2-nitrobenzene
CID 104835460
1-(2-bromoethyl)-2-nitrobenzene;2-(2-nitrophenyl)ethanol
CID 160970428
(3-chloro-2-nitrophenyl)methyl 2,2,3,3,3-pentafluoropropanoate
CID 91741061
2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
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CID 175283086

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-chloro-2-nitrobenzene?
The IUPAC name of 1-(2-bromoethyl)-3-chloro-2-nitrobenzene (CID 151932665) is 1-(2-bromoethyl)-3-chloro-2-nitrobenzene.
What is the SMILES notation for 1-(2-bromoethyl)-3-chloro-2-nitrobenzene?
The canonical SMILES for 1-(2-bromoethyl)-3-chloro-2-nitrobenzene is O=[N+]([O-])c1c(Cl)cccc1CCBr.
What is the InChIKey of 1-(2-bromoethyl)-3-chloro-2-nitrobenzene?
The InChIKey is SZCYLLOXVPYOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO2/c9-5-4-6-2-1-3-7(10)8(6)11(12)13/h1-3H,4-5H2.
What are the key properties of 1-(2-bromoethyl)-3-chloro-2-nitrobenzene?
1-(2-bromoethyl)-3-chloro-2-nitrobenzene has a molecular weight of 264.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-chloro-2-nitrobenzene is sourced from PubChem (CID 151932665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).