4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene

C15H14BrNO4 — CID 63670402

IUPAC4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
SMILESCCOc1cc(Oc2ccc(Br)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrNO4/c1-3-20-15-9-12(5-6-13(15)17(18)19)21-14-7-4-11(16)8-10(14)2/h4-9H,3H2,1-2H3
InChIKeyHOTPYOUNKBIMIZ-UHFFFAOYSA-N
MW352.18 g/mol
LogP4.86
Rot. Bonds5

About 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene

4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene (PubChem CID 63670402) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
PubChem CID63670402
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene
SMILESCCOc1cc(Oc2ccc(Br)cc2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14BrNO4/c1-3-20-15-9-12(5-6-13(15)17(18)19)21-14-7-4-11(16)8-10(14)2/h4-9H,3H2,1-2H3
InChIKeyHOTPYOUNKBIMIZ-UHFFFAOYSA-N
XLogP4.86
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 54.86
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'}

Analyze 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-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

1-[5-(4-bromo-2-methylphenoxy)-2-nitrophenyl]ethanone
CID 104613841
3-(3-ethoxy-4-nitrophenoxy)-2-nitropyridine
CID 133424666
4-(3-ethoxy-4-nitrophenoxy)benzamide
CID 133425253
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-bromo-2-(3-methyl-4-nitrophenoxy)benzenecarboximidamide
CID 114893294
5-(5-bromo-2-methylphenoxy)-2-nitroaniline
CID 107287356
4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]methanamine
CID 61030911
2-chloro-1-(3-ethoxy-4-nitrophenoxy)-3-iodo-4-(trifluoromethyl)benzene
CID 174456095
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene?
The IUPAC name of 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene (CID 63670402) is 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene.
What is the SMILES notation for 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene?
The canonical SMILES for 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene is CCOc1cc(Oc2ccc(Br)cc2C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene?
The InChIKey is HOTPYOUNKBIMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-3-20-15-9-12(5-6-13(15)17(18)19)21-14-7-4-11(16)8-10(14)2/h4-9H,3H2,1-2H3.
What are the key properties of 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene?
4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene has a molecular weight of 352.18 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenoxy)-2-ethoxy-1-nitrobenzene is sourced from PubChem (CID 63670402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).