5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene

C8H7BrClNO3 — CID 171007600

IUPAC5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(CCl)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7BrClNO3/c1-14-8-5(4-10)2-6(9)3-7(8)11(12)13/h2-3H,4H2,1H3
InChIKeyMNGTUBPHKROCMR-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.10
Rot. Bonds3

About 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene

5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene (PubChem CID 171007600) has the molecular formula C8H7BrClNO3 and a molecular weight of 280.50 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
PubChem CID171007600
Molecular FormulaC8H7BrClNO3
Molecular Weight280.50 g/mol
Exact Mass278.93
IUPAC Name5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene
SMILESCOc1c(CCl)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7BrClNO3/c1-14-8-5(4-10)2-6(9)3-7(8)11(12)13/h2-3H,4H2,1H3
InChIKeyMNGTUBPHKROCMR-UHFFFAOYSA-N
XLogP3.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
1-bromo-3-(chloromethyl)-2-methoxy-5-nitrobenzene
CID 171007712
(1S)-1-(5-bromo-2-methoxy-3-nitrophenyl)ethanol
CID 104890600
5-bromo-2-[4-chloro-2-(chloromethyl)phenoxy]-1-methyl-3-nitrobenzene
CID 114847142
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
5-bromo-1-chloro-2-ethoxy-3-nitrobenzene
CID 70699765
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
5-bromo-2-ethyl-1-methoxy-3-nitrobenzene
CID 158352726
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene (CID 171007600) is 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene is COc1c(CCl)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene?
The InChIKey is MNGTUBPHKROCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClNO3/c1-14-8-5(4-10)2-6(9)3-7(8)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene?
5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene has a molecular weight of 280.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-2-methoxy-3-nitrobenzene is sourced from PubChem (CID 171007600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).