ethane;1-methyl-2-(2-nitrophenoxy)benzene

C17H23NO3 — CID 90780994

IUPACethane;1-methyl-2-(2-nitrophenoxy)benzene
SMILESCC.CC.Cc1ccccc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3.2C2H6/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16;2*1-2/h2-9H,1H3;2*1-2H3
InChIKeyDYLBHJGRVWYODJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.75
Rot. Bonds3

About ethane;1-methyl-2-(2-nitrophenoxy)benzene

ethane;1-methyl-2-(2-nitrophenoxy)benzene (PubChem CID 90780994) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethane;1-methyl-2-(2-nitrophenoxy)benzene.

Molecular Properties

Compound Nameethane;1-methyl-2-(2-nitrophenoxy)benzene
PubChem CID90780994
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethane;1-methyl-2-(2-nitrophenoxy)benzene
SMILESCC.CC.Cc1ccccc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO3.2C2H6/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16;2*1-2/h2-9H,1H3;2*1-2H3
InChIKeyDYLBHJGRVWYODJ-UHFFFAOYSA-N
XLogP5.75
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.75
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'}

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Related Compounds

1-methyl-2-nitro-3-(2-nitrophenoxy)benzene
CID 133391393
4-bromo-1-methyl-2-(2-nitrophenoxy)benzene
CID 107284372
2-methyl-6-(2-nitrophenoxy)benzenesulfinic acid
CID 101264941
ethane;1-methyl-2-(2-methylphenoxy)benzene
CID 90755051
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
1-chloro-2-(2-methylphenoxy)-4-nitronaphthalene
CID 156716095
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
2-(2-nitrophenoxy)benzoic acid
CID 19922477

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(2-nitrophenoxy)benzene?
The IUPAC name of ethane;1-methyl-2-(2-nitrophenoxy)benzene (CID 90780994) is ethane;1-methyl-2-(2-nitrophenoxy)benzene.
What is the SMILES notation for ethane;1-methyl-2-(2-nitrophenoxy)benzene?
The canonical SMILES for ethane;1-methyl-2-(2-nitrophenoxy)benzene is CC.CC.Cc1ccccc1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;1-methyl-2-(2-nitrophenoxy)benzene?
The InChIKey is DYLBHJGRVWYODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3.2C2H6/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16;2*1-2/h2-9H,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-2-(2-nitrophenoxy)benzene?
ethane;1-methyl-2-(2-nitrophenoxy)benzene has a molecular weight of 289.38 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-(2-nitrophenoxy)benzene is sourced from PubChem (CID 90780994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).