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

C15H15NO4 — CID 112781476

IUPAC1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
SMILESCc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15NO4/c1-12-5-4-6-13(11-12)19-9-10-20-15-8-3-2-7-14(15)16(17)18/h2-8,11H,9-10H2,1H3
InChIKeyBHLNBYUERSBIEI-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.36
Rot. Bonds6

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

1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene (PubChem CID 112781476) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
PubChem CID112781476
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
SMILESCc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15NO4/c1-12-5-4-6-13(11-12)19-9-10-20-15-8-3-2-7-14(15)16(17)18/h2-8,11H,9-10H2,1H3
InChIKeyBHLNBYUERSBIEI-UHFFFAOYSA-N
XLogP3.36
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.36
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'}

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Related Compounds

1-[2-(3-ethylphenoxy)ethoxy]-2-nitrobenzene
CID 112781484
3-(3-methylphenoxy)-N'-[2-(2-nitrophenoxy)acetyl]propanehydrazide
CID 43005484
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
1-[3-(3-methoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2284165
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
N'-[2-(3-methylphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 4944192
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
1-O-(3-methylphenyl) 2-O-(2-nitrophenyl) benzene-1,2-dicarboxylate
CID 6425684
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene?
The IUPAC name of 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene (CID 112781476) is 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene is Cc1cccc(OCCOc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene?
The InChIKey is BHLNBYUERSBIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-12-5-4-6-13(11-12)19-9-10-20-15-8-3-2-7-14(15)16(17)18/h2-8,11H,9-10H2,1H3.
What are the key properties of 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene?
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene has a molecular weight of 273.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene is sourced from PubChem (CID 112781476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).