3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane

C14H19NO3 — CID 161340759

IUPAC3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane
SMILESCCc1ccc(CCC2CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO3/c1-2-11-3-5-13(14(9-11)15(16)17)6-4-12-7-8-18-10-12/h3,5,9,12H,2,4,6-8,10H2,1H3
InChIKeyFITQOQBIOWMXLV-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.13
Rot. Bonds5

About 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane

3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane (PubChem CID 161340759) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane.

Molecular Properties

Compound Name3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane
PubChem CID161340759
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane
SMILESCCc1ccc(CCC2CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO3/c1-2-11-3-5-13(14(9-11)15(16)17)6-4-12-7-8-18-10-12/h3,5,9,12H,2,4,6-8,10H2,1H3
InChIKeyFITQOQBIOWMXLV-UHFFFAOYSA-N
XLogP3.13
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.13
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

N-(4-ethyl-3-nitrophenyl)oxolan-3-amine
CID 63335802
4-[2-(oxolan-3-yl)ethyl]benzene-1,3-diol
CID 44611839
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 61313011
N-ethyl-2-(4-nitrophenyl)-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 95627828
4-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 155137381
1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
2-nitro-1,4-bis(nitromethyl)benzene
CID 20531411
2-nitro-5-[2-(oxolan-3-yl)ethylamino]benzonitrile
CID 104844378
5-ethyl-2-[2-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 59878692
3-[2-(2-nitrophenyl)ethyl]-N-propyloxan-4-amine
CID 106469499
oxolan-3-ylmethyl 2,5-difluoro-4-nitrobenzoate
CID 104700556
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane?
The IUPAC name of 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane (CID 161340759) is 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane.
What is the SMILES notation for 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane?
The canonical SMILES for 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane is CCc1ccc(CCC2CCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane?
The InChIKey is FITQOQBIOWMXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-11-3-5-13(14(9-11)15(16)17)6-4-12-7-8-18-10-12/h3,5,9,12H,2,4,6-8,10H2,1H3.
What are the key properties of 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane?
3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane has a molecular weight of 249.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane is sourced from PubChem (CID 161340759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).