2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene

C13H8BrCl2NO4 — CID 106891273

IUPAC2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrCl2NO4/c1-20-8-2-3-12(9(14)6-8)21-13-10(15)4-7(17(18)19)5-11(13)16/h2-6H,1H3
InChIKeyIQOMPXXEPWPZIU-UHFFFAOYSA-N
MW393.02 g/mol
LogP5.47
Rot. Bonds4

About 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene

2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene (PubChem CID 106891273) has the molecular formula C13H8BrCl2NO4 and a molecular weight of 393.02 g/mol. Its IUPAC name is 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene.

Molecular Properties

Compound Name2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
PubChem CID106891273
Molecular FormulaC13H8BrCl2NO4
Molecular Weight393.02 g/mol
Exact Mass390.90
IUPAC Name2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
SMILESCOc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C13H8BrCl2NO4/c1-20-8-2-3-12(9(14)6-8)21-13-10(15)4-7(17(18)19)5-11(13)16/h2-6H,1H3
InChIKeyIQOMPXXEPWPZIU-UHFFFAOYSA-N
XLogP5.47
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.02
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
2-(3-bromo-4-fluorophenoxy)-1,3-dichloro-5-nitrobenzene
CID 106891272
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfonyl chloride
CID 15541442
5-(2,6-dichloro-4-nitrophenoxy)-2-methoxybenzenesulfinic acid
CID 22344879
2-bromo-1-(3,4-dichlorophenoxy)-4-nitrobenzene
CID 1491144
5-bromo-2-(2,6-dichloro-4-nitrophenoxy)benzonitrile
CID 114891045
2-(3-butan-2-yl-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene
CID 25180784
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
1,3-dichloro-2-[3-[(4-chlorophenyl)methyl]-4-methoxyphenoxy]-5-nitrobenzene
CID 10320941
4-(2,6-dichloro-4-nitrophenoxy)aniline
CID 106891919
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
The IUPAC name of 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene (CID 106891273) is 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene.
What is the SMILES notation for 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
The canonical SMILES for 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene is COc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
The InChIKey is IQOMPXXEPWPZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl2NO4/c1-20-8-2-3-12(9(14)6-8)21-13-10(15)4-7(17(18)19)5-11(13)16/h2-6H,1H3.
What are the key properties of 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene?
2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene has a molecular weight of 393.02 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methoxyphenoxy)-1,3-dichloro-5-nitrobenzene is sourced from PubChem (CID 106891273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).