1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene

C15H23NO3 — CID 90285716

IUPAC1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
SMILESCCCCC(CC)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO3/c1-4-6-7-13(5-2)11-19-15-9-8-12(3)10-14(15)16(17)18/h8-10,13H,4-7,11H2,1-3H3
InChIKeyRKSQNRCSFNKNCW-UHFFFAOYSA-N
MW265.35 g/mol
LogP4.50
Rot. Bonds8

About 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene

1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene (PubChem CID 90285716) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
PubChem CID90285716
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
SMILESCCCCC(CC)COc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO3/c1-4-6-7-13(5-2)11-19-15-9-8-12(3)10-14(15)16(17)18/h8-10,13H,4-7,11H2,1-3H3
InChIKeyRKSQNRCSFNKNCW-UHFFFAOYSA-N
XLogP4.50
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 54.50
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 1-(2-ethylhexoxy)-4-methyl-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

4-(bromomethyl)-1-(2-ethylhexoxy)-2-nitrobenzene
CID 63535169
2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
CID 65013123
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
2-[(2S)-2-ethylhexoxy]-4-methylbenzonitrile
CID 5479081
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
3-[2-(2-ethylhexoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 63418926
N-[[2-(2-ethylhexoxy)-5-methylphenyl]methyl]ethanamine
CID 63485344
2-ethyl-1-(2-ethylheptoxy)-4-nitrobenzene;heptane;propane
CID 144980214
1,4-bis(2-ethylhexoxy)-2-[(E)-2-(4-isocyanophenyl)ethenyl]-5-nitrobenzene
CID 123871999
N-ethyl-1-[2-(2-ethylhexoxy)-5-methylphenyl]ethanamine
CID 63499914
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene (CID 90285716) is 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene is CCCCC(CC)COc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene?
The InChIKey is RKSQNRCSFNKNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-6-7-13(5-2)11-19-15-9-8-12(3)10-14(15)16(17)18/h8-10,13H,4-7,11H2,1-3H3.
What are the key properties of 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene?
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene has a molecular weight of 265.35 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 90285716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).