2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene

C14H11BrClNO3 — CID 83133517

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene
SMILESCc1cc(OCc2cc([N+](=O)[O-])ccc2Cl)ccc1Br
InChIInChI=1S/C14H11BrClNO3/c1-9-6-12(3-4-13(9)15)20-8-10-7-11(17(18)19)2-5-14(10)16/h2-7H,8H2,1H3
InChIKeyZLPZYEJNQJBYSJ-UHFFFAOYSA-N
MW356.60 g/mol
LogP4.90
Rot. Bonds4

About 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene

2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene (PubChem CID 83133517) has the molecular formula C14H11BrClNO3 and a molecular weight of 356.60 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene
PubChem CID83133517
Molecular FormulaC14H11BrClNO3
Molecular Weight356.60 g/mol
Exact Mass354.96
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene
SMILESCc1cc(OCc2cc([N+](=O)[O-])ccc2Cl)ccc1Br
InChIInChI=1S/C14H11BrClNO3/c1-9-6-12(3-4-13(9)15)20-8-10-7-11(17(18)19)2-5-14(10)16/h2-7H,8H2,1H3
InChIKeyZLPZYEJNQJBYSJ-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'}

Analyze 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83231215
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
1-bromo-4-[(2-chloro-4-methylphenyl)methoxy]-2-methylbenzene
CID 106863672
7-[(2-chloro-5-nitrophenyl)methoxy]-1-[7-[(2-chloro-5-nitrophenyl)methoxy]-2-ethenylnaphthalen-1-yl]-2-ethenylnaphthalene
CID 102507800
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-(butoxymethyl)-1-chloro-4-nitrobenzene
CID 43267660
4-[(4-bromo-3-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665972
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
1-bromo-4-[(2,6-dichlorophenyl)methoxy]-2-methylbenzene
CID 83133201

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene (CID 83133517) is 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene is Cc1cc(OCc2cc([N+](=O)[O-])ccc2Cl)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene?
The InChIKey is ZLPZYEJNQJBYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO3/c1-9-6-12(3-4-13(9)15)20-8-10-7-11(17(18)19)2-5-14(10)16/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene?
2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-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 2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene is sourced from PubChem (CID 83133517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).