1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene

C14H11BrClNO3 — CID 115557964

IUPAC1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
SMILESCc1cc(Cl)ccc1OCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrClNO3/c1-9-6-11(16)3-5-14(9)20-8-10-2-4-12(15)13(7-10)17(18)19/h2-7H,8H2,1H3
InChIKeyOLBNASNZLDWLKN-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.90
Rot. Bonds4

About 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene

1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene (PubChem CID 115557964) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
PubChem CID115557964
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene
SMILESCc1cc(Cl)ccc1OCc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrClNO3/c1-9-6-11(16)3-5-14(9)20-8-10-2-4-12(15)13(7-10)17(18)19/h2-7H,8H2,1H3
InChIKeyOLBNASNZLDWLKN-UHFFFAOYSA-N
XLogP4.90
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-bromo-4-[(2-methylphenoxy)methyl]-2-nitrobenzene
CID 115557958
1-[(4-bromo-3-nitrophenyl)methoxy]-2,3-dimethylbenzene
CID 115557951
1-[(4-bromo-3-nitrophenyl)methoxy]-2-methoxy-4-methylbenzene
CID 115557967
2-[(4-bromo-3-nitrophenyl)methoxy]-1,3,4-trimethylbenzene
CID 115558024
1-chloro-4-[(2,4-dibromophenoxy)methyl]-2-nitrobenzene
CID 64719307
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
1-[(4-chloro-2-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 64764424
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
1-bromo-4-(ethoxymethyl)-2-nitrobenzene
CID 115557939
1-bromo-2-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235957
5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene (CID 115557964) is 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene is Cc1cc(Cl)ccc1OCc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene?
The InChIKey is OLBNASNZLDWLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c1-9-6-11(16)3-5-14(9)20-8-10-2-4-12(15)13(7-10)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene?
1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene has a molecular weight of 356.60 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-chloro-2-methylphenoxy)methyl]-2-nitrobenzene is sourced from PubChem (CID 115557964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).