5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole

C12H11FN2O4 — CID 125499615

IUPAC5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@H](C)Oc2cc(F)ccc2[N+](=O)[O-])on1
InChIInChI=1S/C12H11FN2O4/c1-7-5-11(19-14-7)8(2)18-12-6-9(13)3-4-10(12)15(16)17/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyDRXRVSNTTWVNFV-QMMMGPOBSA-N
MW266.23 g/mol
LogP3.17
Rot. Bonds4

About 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole

5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole (PubChem CID 125499615) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole
PubChem CID125499615
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole
SMILESCc1cc([C@H](C)Oc2cc(F)ccc2[N+](=O)[O-])on1
InChIInChI=1S/C12H11FN2O4/c1-7-5-11(19-14-7)8(2)18-12-6-9(13)3-4-10(12)15(16)17/h3-6,8H,1-2H3/t8-/m0/s1
InChIKeyDRXRVSNTTWVNFV-QMMMGPOBSA-N
XLogP3.17
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7533782
3-(5-fluoro-2-nitrophenoxy)-2-methylbutan-2-ol
CID 58413251
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
CID 115687928
2-(5-fluoro-2-nitrophenoxy)propanehydrazide
CID 63574593
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
5-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 62376263
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
2-(5-fluoro-2-nitrophenoxy)-N-(2-methylpropyl)propanamide
CID 78913154
(2S)-1-[4-(difluoromethoxy)phenyl]-2-(5-fluoro-2-nitrophenoxy)propan-1-one
CID 7438334
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 7438408
tert-butyl N-[2-(5-fluoro-2-nitrophenoxy)butyl]carbamate
CID 131731918

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole (CID 125499615) is 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole is Cc1cc([C@H](C)Oc2cc(F)ccc2[N+](=O)[O-])on1.
What is the InChIKey of 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole?
The InChIKey is DRXRVSNTTWVNFV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11FN2O4/c1-7-5-11(19-14-7)8(2)18-12-6-9(13)3-4-10(12)15(16)17/h3-6,8H,1-2H3/t8-/m0/s1.
What are the key properties of 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole?
5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole has a molecular weight of 266.23 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 125499615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).