N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

C13H12ClN3O6 — CID 20864729

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2noc(C)c2[N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C13H12ClN3O6/c1-6-12(17(19)20)11(16-23-6)13(18)15-8-5-9(21-2)7(14)4-10(8)22-3/h4-5H,1-3H3,(H,15,18)
InChIKeyCVOJBCLIWZWWNK-UHFFFAOYSA-N
MW341.71 g/mol
LogP2.81
Rot. Bonds5

About N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (PubChem CID 20864729) has the molecular formula C13H12ClN3O6 and a molecular weight of 341.71 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
PubChem CID20864729
Molecular FormulaC13H12ClN3O6
Molecular Weight341.71 g/mol
Exact Mass341.04
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2noc(C)c2[N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C13H12ClN3O6/c1-6-12(17(19)20)11(16-23-6)13(18)15-8-5-9(21-2)7(14)4-10(8)22-3/h4-5H,1-3H3,(H,15,18)
InChIKeyCVOJBCLIWZWWNK-UHFFFAOYSA-N
XLogP2.81
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.71
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide (CID 20864729) is N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is COc1cc(NC(=O)c2noc(C)c2[N+](=O)[O-])c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
The InChIKey is CVOJBCLIWZWWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O6/c1-6-12(17(19)20)11(16-23-6)13(18)15-8-5-9(21-2)7(14)4-10(8)22-3/h4-5H,1-3H3,(H,15,18).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide has a molecular weight of 341.71 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-4-nitro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 20864729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).