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

C11H6Cl2N2O5 — CID 122207400

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

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

methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate (PubChem CID 122207400) has the molecular formula C11H6Cl2N2O5 and a molecular weight of 317.08 g/mol. Its IUPAC name is methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
PubChem CID122207400
Molecular FormulaC11H6Cl2N2O5
Molecular Weight317.08 g/mol
Exact Mass315.97
IUPAC Namemethyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c([N+](=O)[O-])noc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H6Cl2N2O5/c1-19-11(16)8-9(20-14-10(8)15(17)18)5-2-3-6(12)7(13)4-5/h2-4H,1H3
InChIKeyZGEDGCRRYUFVQY-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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Related Compounds

methyl 3-nitro-5-(3-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 122207396
methyl 5-(4-fluoro-3-methoxyphenyl)-3-nitro-1,2-oxazole-4-carboxylate
CID 131954454
ethyl 3,5-bis(3,4-dichlorophenyl)-1,2-oxazole-4-carboxylate
CID 131868454
methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 134954109
methyl 4-bromo-5-(3-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 16735808
methyl 4-(3,4-dichlorophenyl)benzoate
CID 18526057
methyl 4-bromo-5-(4-nitrophenyl)-1,2-oxazole-3-carboxylate
CID 177437866
N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide
CID 162643751
dimethyl 2-(3,4-dichlorophenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953675
methyl 3-chloro-6-nitropyridine-2-carboxylate
CID 130837719
methyl 6-chloro-3-(3,4-dichlorophenyl)pyridine-2-carboxylate
CID 133088044
methyl 5-[3,5-bis(4-methoxycarbonyl-3-phenyl-1,2-oxazol-5-yl)phenyl]-3-phenyl-1,2-oxazole-4-carboxylate
CID 71829962

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate (CID 122207400) is methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate is COC(=O)c1c([N+](=O)[O-])noc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
The InChIKey is ZGEDGCRRYUFVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2N2O5/c1-19-11(16)8-9(20-14-10(8)15(17)18)5-2-3-6(12)7(13)4-5/h2-4H,1H3.
What are the key properties of methyl 5-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate?
methyl 5-(3,4-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-(3,4-dichlorophenyl)-3-nitro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 122207400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).