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

C13H8BrCl2NO3 — CID 107088258

IUPAC2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccccc2CBr)c(Cl)c1
InChIInChI=1S/C13H8BrCl2NO3/c14-7-8-3-1-2-4-12(8)20-13-10(15)5-9(17(18)19)6-11(13)16/h1-6H,7H2
InChIKeyBDIWMEYQUKKPKO-UHFFFAOYSA-N
MW377.02 g/mol
LogP5.59
Rot. Bonds4

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

2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene (PubChem CID 107088258) has the molecular formula C13H8BrCl2NO3 and a molecular weight of 377.02 g/mol. Its IUPAC name is 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
PubChem CID107088258
Molecular FormulaC13H8BrCl2NO3
Molecular Weight377.02 g/mol
Exact Mass374.91
IUPAC Name2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccccc2CBr)c(Cl)c1
InChIInChI=1S/C13H8BrCl2NO3/c14-7-8-3-1-2-4-12(8)20-13-10(15)5-9(17(18)19)6-11(13)16/h1-6H,7H2
InChIKeyBDIWMEYQUKKPKO-UHFFFAOYSA-N
XLogP5.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.02
LogP ≤ 55.59
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

[2-(2,6-dichloro-4-nitrophenoxy)phenyl]methanamine
CID 62099310
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722
[2-(2-chloro-4-nitrophenoxy)phenyl]methanamine
CID 54915300
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
2-(2-bromophenoxy)-3-chloro-5-nitrobenzoic acid
CID 107186728
1,3,5-trichloro-2-(2-nitrophenoxy)benzene
CID 2306205
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273
3-chloro-2-(2-fluorophenoxy)-5-nitrobenzoic acid
CID 107186648

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene (CID 107088258) is 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Oc2ccccc2CBr)c(Cl)c1.
What is the InChIKey of 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
The InChIKey is BDIWMEYQUKKPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO3/c14-7-8-3-1-2-4-12(8)20-13-10(15)5-9(17(18)19)6-11(13)16/h1-6H,7H2.
What are the key properties of 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene?
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene has a molecular weight of 377.02 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 107088258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).