5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene

C13H18BrNO5 — CID 79842583

IUPAC5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
SMILESCCOC(COc1c(C)cc(Br)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18BrNO5/c1-4-18-12(19-5-2)8-20-13-9(3)6-10(14)7-11(13)15(16)17/h6-7,12H,4-5,8H2,1-3H3
InChIKeyQNUNRGAIUZNGIY-UHFFFAOYSA-N
MW348.19 g/mol
LogP3.44
Rot. Bonds8

About 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene

5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene (PubChem CID 79842583) has the molecular formula C13H18BrNO5 and a molecular weight of 348.19 g/mol. Its IUPAC name is 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
PubChem CID79842583
Molecular FormulaC13H18BrNO5
Molecular Weight348.19 g/mol
Exact Mass347.04
IUPAC Name5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
SMILESCCOC(COc1c(C)cc(Br)cc1[N+](=O)[O-])OCC
InChIInChI=1S/C13H18BrNO5/c1-4-18-12(19-5-2)8-20-13-9(3)6-10(14)7-11(13)15(16)17/h6-7,12H,4-5,8H2,1-3H3
InChIKeyQNUNRGAIUZNGIY-UHFFFAOYSA-N
XLogP3.44
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-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-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
1-(4-bromo-2-methyl-6-nitrophenoxy)-3-methylbutan-2-one
CID 79841915
1-bromo-3-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 103588990
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
ethyl 2-[(4-bromo-2-methyl-6-nitrophenoxy)methyl]prop-2-enoate
CID 79842764
ethyl 4-(4-bromo-2-methyl-6-nitrophenoxy)-3-oxobutanoate
CID 79843836
2-(2,2-dimethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 66220832
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene?
The IUPAC name of 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene (CID 79842583) is 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene is CCOC(COc1c(C)cc(Br)cc1[N+](=O)[O-])OCC.
What is the InChIKey of 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene?
The InChIKey is QNUNRGAIUZNGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO5/c1-4-18-12(19-5-2)8-20-13-9(3)6-10(14)7-11(13)15(16)17/h6-7,12H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene?
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene has a molecular weight of 348.19 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 79842583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).