2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol

C13H14N2O5 — CID 163277239

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol
SMILESCc1noc(C)c1-c1cc([N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C13H14N2O5/c1-8-13(9(2)20-14-8)11-7-10(15(17)18)3-4-12(11)19-6-5-16/h3-4,7,16H,5-6H2,1-2H3
InChIKeyBKFLEGQZWOCDLE-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.24
Rot. Bonds5

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol (PubChem CID 163277239) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol
PubChem CID163277239
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol
SMILESCc1noc(C)c1-c1cc([N+](=O)[O-])ccc1OCCO
InChIInChI=1S/C13H14N2O5/c1-8-13(9(2)20-14-8)11-7-10(15(17)18)3-4-12(11)19-6-5-16/h3-4,7,16H,5-6H2,1-2H3
InChIKeyBKFLEGQZWOCDLE-UHFFFAOYSA-N
XLogP2.24
TPSA98.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[2-(4,6-dimethylpyrimidin-5-yl)-4-nitrophenoxy]ethanol
CID 163276963
2-[2-(2-hydroxyethoxy)-4-nitrophenoxy]ethanol
CID 593462
3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-fluoro-4-nitrophenyl)pyridin-2-amine
CID 176582753
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
2-[2-(2-hydroxyethoxy)-4-[(E)-2-(4-nitrophenyl)ethenyl]phenoxy]ethanol
CID 101005092
2-[2-[ethyl(hydroxy)amino]-5-nitrophenoxy]ethanol
CID 91369281
dimethyl 2,6-dimethyl-4-[5-nitro-2-[4-(3-phenoxypropylamino)butoxy]phenyl]pyridine-3,5-dicarboxylate
CID 14580326
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277132
3-(2-hydroxyethoxy)-2-methyl-5-nitrophenol
CID 19940167
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 78942120
2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxy-2-nitrophenyl]pentanenitrile
CID 145384653
3,5-dimethyl-4-(6-nitro-3-pyridinyl)-1,2-oxazole
CID 121374373

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol (CID 163277239) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol is Cc1noc(C)c1-c1cc([N+](=O)[O-])ccc1OCCO.
What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol?
The InChIKey is BKFLEGQZWOCDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-8-13(9(2)20-14-8)11-7-10(15(17)18)3-4-12(11)19-6-5-16/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol has a molecular weight of 278.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrophenoxy]ethanol is sourced from PubChem (CID 163277239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).