methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate

C11H6Cl2N2O5 — CID 122207398

IUPACmethyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Cl2N2O5/c1-19-11(16)8-9(20-14-10(8)15(17)18)6-3-2-5(12)4-7(6)13/h2-4H,1H3
InChIKeyMLNODLHXHWUMCE-UHFFFAOYSA-N
MW317.08 g/mol
LogP3.34
Rot. Bonds3

About methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate

methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate (PubChem CID 122207398) has the molecular formula C11H6Cl2N2O5 and a molecular weight of 317.08 g/mol. Its IUPAC name is methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
PubChem CID122207398
Molecular FormulaC11H6Cl2N2O5
Molecular Weight317.08 g/mol
Exact Mass315.97
IUPAC Namemethyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C11H6Cl2N2O5/c1-19-11(16)8-9(20-14-10(8)15(17)18)6-3-2-5(12)4-7(6)13/h2-4H,1H3
InChIKeyMLNODLHXHWUMCE-UHFFFAOYSA-N
XLogP3.34
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.08
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate (CID 122207398) is methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate is COC(=O)c1c([N+](=O)[O-])noc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The InChIKey is MLNODLHXHWUMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O5/c1-19-11(16)8-9(20-14-10(8)15(17)18)6-3-2-5(12)4-7(6)13/h2-4H,1H3.
What are the key properties of methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate has a molecular weight of 317.08 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 122207398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).