1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene

C16H17NO4 — CID 112781484

IUPAC1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
SMILESCCc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17NO4/c1-2-13-6-5-7-14(12-13)20-10-11-21-16-9-4-3-8-15(16)17(18)19/h3-9,12H,2,10-11H2,1H3
InChIKeyCQSLTXNBJNPMED-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene

1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene (PubChem CID 112781484) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
PubChem CID112781484
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
SMILESCCc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H17NO4/c1-2-13-6-5-7-14(12-13)20-10-11-21-16-9-4-3-8-15(16)17(18)19/h3-9,12H,2,10-11H2,1H3
InChIKeyCQSLTXNBJNPMED-UHFFFAOYSA-N
XLogP3.62
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(3-ethylphenoxy)ethoxy]-2-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-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
CID 55319024
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
2-(3-ethylphenoxy)ethyl 5-nitrothiophene-2-carboxylate
CID 55317876
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
1-chloro-4-[(3-ethylphenoxy)methyl]-2-nitrobenzene
CID 43350457
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene?
The IUPAC name of 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene (CID 112781484) is 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene?
The canonical SMILES for 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene is CCc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene?
The InChIKey is CQSLTXNBJNPMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-13-6-5-7-14(12-13)20-10-11-21-16-9-4-3-8-15(16)17(18)19/h3-9,12H,2,10-11H2,1H3.
What are the key properties of 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene?
1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene has a molecular weight of 287.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene is sourced from PubChem (CID 112781484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).