2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol

C11H15NO5 — CID 61075343

IUPAC2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
SMILESCc1cccc(OCCOCCO)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO5/c1-9-3-2-4-10(11(9)12(14)15)17-8-7-16-6-5-13/h2-4,13H,5-8H2,1H3
InChIKeyNRATWKXLGHZEQE-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.29
Rot. Bonds7

About 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol

2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol (PubChem CID 61075343) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
PubChem CID61075343
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol
SMILESCc1cccc(OCCOCCO)c1[N+](=O)[O-]
InChIInChI=1S/C11H15NO5/c1-9-3-2-4-10(11(9)12(14)15)17-8-7-16-6-5-13/h2-4,13H,5-8H2,1H3
InChIKeyNRATWKXLGHZEQE-UHFFFAOYSA-N
XLogP1.29
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-2-nitro-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 84590418
1-(3-methoxypropoxy)-3-methyl-2-nitrobenzene
CID 75505868
1-[2-(4-fluorophenoxy)ethoxy]-3-methyl-2-nitrobenzene
CID 112828309
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
4-(3-methyl-2-nitrophenoxy)butanimidamide
CID 54915665
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
3-methyl-1-(3-methyl-2-nitrophenoxy)butan-2-ol
CID 114249801
methyl 2-amino-4-(3-methyl-2-nitrophenoxy)butanoate
CID 55143183
2-(3-methyl-2-nitrophenoxy)acetonitrile
CID 60772568
1-methyl-2-nitro-3-prop-2-ynoxybenzene
CID 60772465
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
2-hydroxy-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 3030918

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol?
The IUPAC name of 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol (CID 61075343) is 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol?
The canonical SMILES for 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol is Cc1cccc(OCCOCCO)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol?
The InChIKey is NRATWKXLGHZEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-9-3-2-4-10(11(9)12(14)15)17-8-7-16-6-5-13/h2-4,13H,5-8H2,1H3.
What are the key properties of 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol?
2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol has a molecular weight of 241.24 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-2-nitrophenoxy)ethoxy]ethanol is sourced from PubChem (CID 61075343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).