4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide

C13H13N3O6 — CID 884052

IUPAC4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(C)on2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O6/c1-7-4-12(15-22-7)14-13(17)8-5-10(20-2)11(21-3)6-9(8)16(18)19/h4-6H,1-3H3,(H,14,15,17)
InChIKeyRAHHGMGZTFHYPM-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.16
Rot. Bonds5

About 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide

4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide (PubChem CID 884052) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide
PubChem CID884052
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2cc(C)on2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O6/c1-7-4-12(15-22-7)14-13(17)8-5-10(20-2)11(21-3)6-9(8)16(18)19/h4-6H,1-3H3,(H,14,15,17)
InChIKeyRAHHGMGZTFHYPM-UHFFFAOYSA-N
XLogP2.16
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.16
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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Related Compounds

5-(methylamino)-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide
CID 62167041
2,4-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 670331
5-methoxy-4-(2-methoxyethoxy)-N-(6-methyl-2-pyridinyl)-2-nitrobenzamide
CID 17429492
5-amino-2-methoxy-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 61090906
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
4,5-dimethoxy-N-(6-morpholin-4-ylpyrimidin-4-yl)-2-nitrobenzamide
CID 90544101
2,6-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 100921666
N-(5-chloro-2-pyridinyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 34136931
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
(2S)-2-(4-methoxy-2-nitrophenoxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41176243
2-[2-(4,5-dimethoxy-2-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3469130
dimethyl 2-[(4,5-dimethoxy-2-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1351875

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide (CID 884052) is 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide is COc1cc(C(=O)Nc2cc(C)on2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide?
The InChIKey is RAHHGMGZTFHYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/c1-7-4-12(15-22-7)14-13(17)8-5-10(20-2)11(21-3)6-9(8)16(18)19/h4-6H,1-3H3,(H,14,15,17).
What are the key properties of 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide?
4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide has a molecular weight of 307.26 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(5-methyl-1,2-oxazol-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 884052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).