5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole

C14H16N2O3 — CID 172704457

IUPAC5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole
SMILESCC(C)(C)Cc1cnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)8-12-9-15-13(19-12)10-4-6-11(7-5-10)16(17)18/h4-7,9H,8H2,1-3H3
InChIKeyDJZDRMPQSTWHJR-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.84
Rot. Bonds3

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

5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole (PubChem CID 172704457) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole
PubChem CID172704457
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole
SMILESCC(C)(C)Cc1cnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)8-12-9-15-13(19-12)10-4-6-11(7-5-10)16(17)18/h4-7,9H,8H2,1-3H3
InChIKeyDJZDRMPQSTWHJR-UHFFFAOYSA-N
XLogP3.84
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.84
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

2-(2,2-dimethylpropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86702015
5-methoxy-2-(4-nitrophenyl)-1,3-oxazole
CID 11252973
2-(2,2-dimethylpropyl)-3-(4-nitrophenyl)pyrazine
CID 130328210
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
CID 76851670
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-(4-nitrophenyl)-[1,3]oxazolo[5,4-c]pyridine
CID 59680062
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
trimethyl-[[2-(4-nitrophenyl)-4-phenyl-1,3-oxazol-5-yl]methyl]silane
CID 42611516
5-tert-butyl-2-(4-nitrophenyl)-1H-imidazole
CID 90705993
2-methyl-5-[(4-nitrophenyl)methyl]-1,3-thiazole
CID 59106721
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole?
The IUPAC name of 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole (CID 172704457) is 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole?
The canonical SMILES for 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole is CC(C)(C)Cc1cnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole?
The InChIKey is DJZDRMPQSTWHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)8-12-9-15-13(19-12)10-4-6-11(7-5-10)16(17)18/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole?
5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole has a molecular weight of 260.29 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-2-(4-nitrophenyl)-1,3-oxazole is sourced from PubChem (CID 172704457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).