4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide

C12H12N4O4 — CID 49082954

IUPAC4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)on1
InChIInChI=1S/C12H12N4O4/c1-7-4-9(20-15-7)6-14-12(17)8-2-3-10(13)11(5-8)16(18)19/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyWJXOWFNMEFANDN-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.40
Rot. Bonds4

About 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide

4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide (PubChem CID 49082954) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
PubChem CID49082954
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
SMILESCc1cc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)on1
InChIInChI=1S/C12H12N4O4/c1-7-4-9(20-15-7)6-14-12(17)8-2-3-10(13)11(5-8)16(18)19/h2-5H,6,13H2,1H3,(H,14,17)
InChIKeyWJXOWFNMEFANDN-UHFFFAOYSA-N
XLogP1.40
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
4-amino-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitrobenzamide
CID 71864161
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
CID 82784162
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitrobenzamide
CID 103297316
3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 115549498
4-amino-N-(2-amino-2-ethylbutyl)-3-nitrobenzamide;hydrochloride
CID 119643503
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-amino-N'-(4,6-dimethylpyrimidin-2-yl)-3-nitrobenzohydrazide
CID 26120620
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
4-hydrazinyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-nitrobenzamide
CID 62237359
4-amino-3-nitro-N-(oxan-4-ylmethyl)benzamide
CID 62350667

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide (CID 49082954) is 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide is Cc1cc(CNC(=O)c2ccc(N)c([N+](=O)[O-])c2)on1.
What is the InChIKey of 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide?
The InChIKey is WJXOWFNMEFANDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-4-9(20-15-7)6-14-12(17)8-2-3-10(13)11(5-8)16(18)19/h2-5H,6,13H2,1H3,(H,14,17).
What are the key properties of 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide?
4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide has a molecular weight of 276.25 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 49082954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).