2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C12H9ClN2O5 — CID 104842442

IUPAC2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(Cl)cc([N+](=O)[O-])c2)oc1C(=O)O
InChIInChI=1S/C12H9ClN2O5/c1-2-9-10(12(16)17)20-11(14-9)6-3-7(13)5-8(4-6)15(18)19/h3-5H,2H2,1H3,(H,16,17)
InChIKeyBPMBAHXOJGOAHL-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.16
Rot. Bonds4

About 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 104842442) has the molecular formula C12H9ClN2O5 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID104842442
Molecular FormulaC12H9ClN2O5
Molecular Weight296.67 g/mol
Exact Mass296.02
IUPAC Name2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(Cl)cc([N+](=O)[O-])c2)oc1C(=O)O
InChIInChI=1S/C12H9ClN2O5/c1-2-9-10(12(16)17)20-11(14-9)6-3-7(13)5-8(4-6)15(18)19/h3-5H,2H2,1H3,(H,16,17)
InChIKeyBPMBAHXOJGOAHL-UHFFFAOYSA-N
XLogP3.16
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.16
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

2-(4,5-difluoro-2-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842474
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760
2-chloro-5-(3-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 114770919
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842561
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373252
4-ethyl-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 104842346
2-(5-bromo-2-chlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459743
2-(2,3-dichlorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842536
4-(methoxymethyl)-2-(2-methyl-4-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 114373942
2-(2-chloro-3-fluorophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 113459765
2-(2-tert-butylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842363
2-(4,5-dibromothiophen-2-yl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842530

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 104842442) is 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2cc(Cl)cc([N+](=O)[O-])c2)oc1C(=O)O.
What is the InChIKey of 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is BPMBAHXOJGOAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5/c1-2-9-10(12(16)17)20-11(14-9)6-3-7(13)5-8(4-6)15(18)19/h3-5H,2H2,1H3,(H,16,17).
What are the key properties of 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 296.67 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-nitrophenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 104842442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).