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

C12H11FN4O4 — CID 62185312

IUPAC5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])on1
InChIInChI=1S/C12H11FN4O4/c1-6-2-7(21-16-6)5-15-12(18)8-3-10(14)9(13)4-11(8)17(19)20/h2-4H,5,14H2,1H3,(H,15,18)
InChIKeyHXYIJHBQIDDZKU-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.54
Rot. Bonds4

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

5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide (PubChem CID 62185312) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
PubChem CID62185312
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
SMILESCc1cc(CNC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])on1
InChIInChI=1S/C12H11FN4O4/c1-6-2-7(21-16-6)5-15-12(18)8-3-10(14)9(13)4-11(8)17(19)20/h2-4H,5,14H2,1H3,(H,15,18)
InChIKeyHXYIJHBQIDDZKU-UHFFFAOYSA-N
XLogP1.54
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.54
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-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-nitrobenzamide
CID 49082954
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-5-nitrobenzamide
CID 103297316
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
2-fluoro-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 55083145
3-hydrazinyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 115549498
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
5-amino-2-chloro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyridine-4-carboxamide
CID 114089461
2-fluoro-3-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
CID 80718180
5-amino-4-fluoro-N-(2-methyl-4-pyridinyl)-2-nitrobenzamide
CID 79233095
5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236991

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide (CID 62185312) is 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide is Cc1cc(CNC(=O)c2cc(N)c(F)cc2[N+](=O)[O-])on1.
What is the InChIKey of 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
The InChIKey is HXYIJHBQIDDZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-6-2-7(21-16-6)5-15-12(18)8-3-10(14)9(13)4-11(8)17(19)20/h2-4H,5,14H2,1H3,(H,15,18).
What are the key properties of 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide?
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide has a molecular weight of 294.24 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 62185312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).