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

C13H7BrCl3NO3 — CID 107088251

IUPAC2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(CBr)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H7BrCl3NO3/c14-6-7-1-2-12(9(15)3-7)21-13-10(16)4-8(18(19)20)5-11(13)17/h1-5H,6H2
InChIKeyJDCWVAGDHDOAHD-UHFFFAOYSA-N
MW411.47 g/mol
LogP6.24
Rot. Bonds4

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

2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene (PubChem CID 107088251) has the molecular formula C13H7BrCl3NO3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
PubChem CID107088251
Molecular FormulaC13H7BrCl3NO3
Molecular Weight411.47 g/mol
Exact Mass408.87
IUPAC Name2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(CBr)cc2Cl)c(Cl)c1
InChIInChI=1S/C13H7BrCl3NO3/c14-6-7-1-2-12(9(15)3-7)21-13-10(16)4-8(18(19)20)5-11(13)17/h1-5H,6H2
InChIKeyJDCWVAGDHDOAHD-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

2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
[3-chloro-4-(2,6-dibromo-4-nitrophenoxy)phenyl]methanamine
CID 81152432
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
1-[3-chloro-4-(2-chloro-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151385
4-(bromomethyl)-1-[(2-bromo-4-nitrophenyl)methoxy]-2-chlorobenzene
CID 63534879
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891273

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene (CID 107088251) is 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Oc2ccc(CBr)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene?
The InChIKey is JDCWVAGDHDOAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl3NO3/c14-6-7-1-2-12(9(15)3-7)21-13-10(16)4-8(18(19)20)5-11(13)17/h1-5H,6H2.
What are the key properties of 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene?
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-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 2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 107088251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).