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

C12H11N3O4 — CID 102468027

IUPACN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
SMILESCc1noc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-7-11(8(2)19-14-7)13-12(16)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3,(H,13,16)
InChIKeyBWQVBGDJHYUXLH-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.45
Rot. Bonds3

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

N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide (PubChem CID 102468027) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
PubChem CID102468027
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide
SMILESCc1noc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-7-11(8(2)19-14-7)13-12(16)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3,(H,13,16)
InChIKeyBWQVBGDJHYUXLH-UHFFFAOYSA-N
XLogP2.45
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 692973
4-nitro-N-trimethylsilylbenzamide
CID 12726300
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
methyl 1,3-dimethyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylate
CID 95749034
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
N-(4,6-dichloropyrimidin-5-yl)-4-nitrobenzamide
CID 2322667
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
N-(2-chloro-4,6-dimethylphenyl)-4-nitrobenzamide
CID 2673711
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(3-nitrophenyl)benzamide
CID 7965685
4-nitro-N-[6-[(4-nitrobenzoyl)amino]-2-pyridinyl]benzamide
CID 4320566

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide?
The IUPAC name of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide (CID 102468027) is N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide?
The canonical SMILES for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide is Cc1noc(C)c1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide?
The InChIKey is BWQVBGDJHYUXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-11(8(2)19-14-7)13-12(16)9-3-5-10(6-4-9)15(17)18/h3-6H,1-2H3,(H,13,16).
What are the key properties of N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide?
N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide has a molecular weight of 261.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 102468027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).