4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole

C11H12N2O3 — CID 639991

IUPAC4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccc([N+](=O)[O-])c2)=N1
InChIInChI=1S/C11H12N2O3/c1-11(2)7-16-10(12-11)8-4-3-5-9(6-8)13(14)15/h3-6H,7H2,1-2H3
InChIKeyQIAYGYJTXPWMBQ-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.15
Rot. Bonds2

About 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole

4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole (PubChem CID 639991) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole
PubChem CID639991
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole
SMILESCC1(C)COC(c2cccc([N+](=O)[O-])c2)=N1
InChIInChI=1S/C11H12N2O3/c1-11(2)7-16-10(12-11)8-4-3-5-9(6-8)13(14)15/h3-6H,7H2,1-2H3
InChIKeyQIAYGYJTXPWMBQ-UHFFFAOYSA-N
XLogP2.15
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

HT1042
CID 325597
(4Z)-4-(3-Nitrobenzylidene)-2-phenyloxazol-5(4H)-one
CID 5396086
(4S)-4-benzyl-2-(3-nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 17756826
4,4-Dimethyl-2-[2-(3-nitrophenyl)vinyl]-4,5-dihydro-1,3-oxazole
CID 715971
2-(4-fluoro-3-nitrophenyl)-4,4-dimethyl-5H-oxazole
CID 5067422
2-(4-Nitrophenyl)-4,5-dihydro-1,3-oxazole
CID 244028
6-Methyl-4-[(3-nitrophenyl)methoxy]oxathiazine 2,2-dioxide
CID 118710146
2-{2-Chloro-5-nitrophenyl}-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 821722
4,4-dimethyl-2-[(E)-2-(4-nitrophenyl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 749267
m-Nitrobenzyl acetate
CID 155620
4-[(3-Nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 256675
2-(3-Nitrophenyl)-4-phenyl-4,5-dihydro-1,3-oxazole
CID 16654933

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole?
The IUPAC name of 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole (CID 639991) is 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole.
What is the SMILES notation for 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole?
The canonical SMILES for 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole is CC1(C)COC(c2cccc([N+](=O)[O-])c2)=N1.
What is the InChIKey of 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole?
The InChIKey is QIAYGYJTXPWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-11(2)7-16-10(12-11)8-4-3-5-9(6-8)13(14)15/h3-6H,7H2,1-2H3.
What are the key properties of 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole?
4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole has a molecular weight of 220.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(3-nitrophenyl)-5H-1,3-oxazole is sourced from PubChem (CID 639991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).