2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol

C12H12N2O4 — CID 25147932

IUPAC2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
SMILESCc1oc(-c2cccc([N+](=O)[O-])c2)nc1CCO
InChIInChI=1S/C12H12N2O4/c1-8-11(5-6-15)13-12(18-8)9-3-2-4-10(7-9)14(16)17/h2-4,7,15H,5-6H2,1H3
InChIKeyWQZWEXGIEVDXME-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.09
Rot. Bonds4

About 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol

2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol (PubChem CID 25147932) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
PubChem CID25147932
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol
SMILESCc1oc(-c2cccc([N+](=O)[O-])c2)nc1CCO
InChIInChI=1S/C12H12N2O4/c1-8-11(5-6-15)13-12(18-8)9-3-2-4-10(7-9)14(16)17/h2-4,7,15H,5-6H2,1H3
InChIKeyWQZWEXGIEVDXME-UHFFFAOYSA-N
XLogP2.09
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
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

5-methyl-2-(3-nitrophenyl)-1,3-oxazole-4-carboxylic acid
CID 62232635
[3-methoxy-4-[[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methanol
CID 23076542
2-[2-(3,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 82220028
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
8-methyl-2-(3-nitrophenyl)-3,1-benzoxazin-4-one
CID 728392
3-[4-methyl-5-(3-nitrophenyl)-1,3-oxazol-2-yl]propanoic acid
CID 43133305
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-(3-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680369
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 16961571
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol?
The IUPAC name of 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol (CID 25147932) is 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol.
What is the SMILES notation for 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol?
The canonical SMILES for 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol is Cc1oc(-c2cccc([N+](=O)[O-])c2)nc1CCO.
What is the InChIKey of 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol?
The InChIKey is WQZWEXGIEVDXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-8-11(5-6-15)13-12(18-8)9-3-2-4-10(7-9)14(16)17/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol?
2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol has a molecular weight of 248.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(3-nitrophenyl)-1,3-oxazol-4-yl]ethanol is sourced from PubChem (CID 25147932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).