2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide

C13H13N3O6 — CID 134100440

IUPAC2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O6/c1-7-11(16(18)19)13(22-15-7)14-12(17)10-8(20-2)5-4-6-9(10)21-3/h4-6H,1-3H3,(H,14,17)
InChIKeyMJHYRVXDMBOBPS-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.16
Rot. Bonds5

About 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide

2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide (PubChem CID 134100440) has the molecular formula C13H13N3O6 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
PubChem CID134100440
Molecular FormulaC13H13N3O6
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
SMILESCOc1cccc(OC)c1C(=O)Nc1onc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O6/c1-7-11(16(18)19)13(22-15-7)14-12(17)10-8(20-2)5-4-6-9(10)21-3/h4-6H,1-3H3,(H,14,17)
InChIKeyMJHYRVXDMBOBPS-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

2,4,6-trichloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide
CID 134100427
N-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-(trifluoromethyl)benzamide
CID 2820278
2-chloro-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)acetamide
CID 2778373
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
2,6-dimethoxy-N-(4-phenyl-1,2-oxazol-5-yl)benzamide
CID 110402062
2-[2-methoxy-6-[(Z)-2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]acetate
CID 7247781
2-methoxy-N-(4-methyl-1H-pyrazol-5-yl)-6-nitrobenzamide
CID 104620167
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085161
N-[3-[(2,6-dimethoxybenzoyl)amino]-4-nitrophenyl]-2,6-dimethoxybenzamide
CID 4100835
5-methoxy-3-methyl-4-nitro-1,2-oxazole
CID 12794616
N-[3-(1-hydroxyethyl)-1,2-oxazol-5-yl]-2,6-dimethoxybenzamide
CID 169451299
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide?
The IUPAC name of 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide (CID 134100440) is 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide?
The canonical SMILES for 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide is COc1cccc(OC)c1C(=O)Nc1onc(C)c1[N+](=O)[O-].
What is the InChIKey of 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide?
The InChIKey is MJHYRVXDMBOBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O6/c1-7-11(16(18)19)13(22-15-7)14-12(17)10-8(20-2)5-4-6-9(10)21-3/h4-6H,1-3H3,(H,14,17).
What are the key properties of 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide?
2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide 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 2,6-dimethoxy-N-(3-methyl-4-nitro-1,2-oxazol-5-yl)benzamide is sourced from PubChem (CID 134100440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).