5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole

C13H16N2O3 — CID 141299123

IUPAC5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESCC(C)(C)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C13H16N2O3/c1-13(2,3)12-8-11(14-18-12)9-4-6-10(7-5-9)15(16)17/h4-7,12H,8H2,1-3H3
InChIKeyBTACVDJDPPXUNQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.13
Rot. Bonds2

About 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole

5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (PubChem CID 141299123) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
PubChem CID141299123
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
SMILESCC(C)(C)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C13H16N2O3/c1-13(2,3)12-8-11(14-18-12)9-4-6-10(7-5-9)15(16)17/h4-7,12H,8H2,1-3H3
InChIKeyBTACVDJDPPXUNQ-UHFFFAOYSA-N
XLogP3.13
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.13
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

5-(4-bromophenyl)-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 172553236
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
N-cyclohexyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 101452103
(5R)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945600
(5S)-5-[(4-nitrophenoxy)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 945601
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 101036321
2,6-ditert-butyl-4-[5-[2-(4-nitrophenoxy)ethyl]-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 135673962
3-(4-nitrophenyl)-N-(2-thiophen-2-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 11958541
(5R)-3,5-bis(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 100816860
3-(4-chlorophenyl)-5-[(E)-2-[3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethenyl]-1,2-oxazole
CID 101268740
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The IUPAC name of 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole (CID 141299123) is 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is CC(C)(C)C1CC(c2ccc([N+](=O)[O-])cc2)=NO1.
What is the InChIKey of 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
The InChIKey is BTACVDJDPPXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,3)12-8-11(14-18-12)9-4-6-10(7-5-9)15(16)17/h4-7,12H,8H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole?
5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 248.28 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 141299123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).