1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene

C13H7BrCl3NO3 — CID 107500351

IUPAC1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1cccc(Cl)c1CBr
InChIInChI=1S/C13H7BrCl3NO3/c14-6-7-8(15)2-1-3-12(7)21-13-5-10(17)9(16)4-11(13)18(19)20/h1-5H,6H2
InChIKeyULDPXNOXTFEBRK-UHFFFAOYSA-N
MW411.47 g/mol
LogP6.24
Rot. Bonds4

About 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene

1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene (PubChem CID 107500351) has the molecular formula C13H7BrCl3NO3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
PubChem CID107500351
Molecular FormulaC13H7BrCl3NO3
Molecular Weight411.47 g/mol
Exact Mass408.87
IUPAC Name1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1cccc(Cl)c1CBr
InChIInChI=1S/C13H7BrCl3NO3/c14-6-7-8(15)2-1-3-12(7)21-13-5-10(17)9(16)4-11(13)18(19)20/h1-5H,6H2
InChIKeyULDPXNOXTFEBRK-UHFFFAOYSA-N
XLogP6.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 56.24
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

1-[2-(bromomethyl)-3-chlorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088451
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
1-[5-bromo-2-(bromomethyl)phenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500355
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
2-(bromomethyl)-1-chloro-3-[(5-fluoro-2-nitrophenyl)methoxy]benzene
CID 114320904
1-chloro-2-(chloromethyl)-3-(4-fluoro-2-nitrophenoxy)benzene
CID 63568398
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
5-(bromomethyl)-2-(4,5-dichloro-2-nitrophenoxy)pyridine
CID 107500369
1-[2-(bromomethyl)-3-chlorophenoxy]-2-chloro-4-fluorobenzene
CID 107087872
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene (CID 107500351) is 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Cl)cc1Oc1cccc(Cl)c1CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene?
The InChIKey is ULDPXNOXTFEBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3NO3/c14-6-7-8(15)2-1-3-12(7)21-13-5-10(17)9(16)4-11(13)18(19)20/h1-5H,6H2.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene?
1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene has a molecular weight of 411.47 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenoxy]-4,5-dichloro-2-nitrobenzene is sourced from PubChem (CID 107500351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).