methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate

C13H11N3O6 — CID 884294

IUPACmethyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6/c1-7-3-11(15-22-7)14-12(17)8-4-9(13(18)21-2)6-10(5-8)16(19)20/h3-6H,1-2H3,(H,14,15,17)
InChIKeyAKFIJTKXEGOFSE-UHFFFAOYSA-N
MW305.25 g/mol
LogP1.93
Rot. Bonds4

About methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate

methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 884294) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate
PubChem CID884294
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Namemethyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O6/c1-7-3-11(15-22-7)14-12(17)8-4-9(13(18)21-2)6-10(5-8)16(19)20/h3-6H,1-2H3,(H,14,15,17)
InChIKeyAKFIJTKXEGOFSE-UHFFFAOYSA-N
XLogP1.93
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.93
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 methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate (CID 884294) is methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is AKFIJTKXEGOFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-7-3-11(15-22-7)14-12(17)8-4-9(13(18)21-2)6-10(5-8)16(19)20/h3-6H,1-2H3,(H,14,15,17).
What are the key properties of methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate?
methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 305.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 884294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).