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

C11H11ClN2O3 — CID 821722

IUPAC2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc([N+](=O)[O-])ccc2Cl)=N1
InChIInChI=1S/C11H11ClN2O3/c1-11(2)6-17-10(13-11)8-5-7(14(15)16)3-4-9(8)12/h3-5H,6H2,1-2H3
InChIKeyJOAIXNQNNOGHIF-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.80
Rot. Bonds2

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

2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 821722) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole
PubChem CID821722
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cc([N+](=O)[O-])ccc2Cl)=N1
InChIInChI=1S/C11H11ClN2O3/c1-11(2)6-17-10(13-11)8-5-7(14(15)16)3-4-9(8)12/h3-5H,6H2,1-2H3
InChIKeyJOAIXNQNNOGHIF-UHFFFAOYSA-N
XLogP2.80
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole (CID 821722) is 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cc([N+](=O)[O-])ccc2Cl)=N1.
What is the InChIKey of 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is JOAIXNQNNOGHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-11(2)6-17-10(13-11)8-5-7(14(15)16)3-4-9(8)12/h3-5H,6H2,1-2H3.
What are the key properties of 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole?
2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 254.67 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenyl)-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 821722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).