4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide

C11H8BrN3O4 — CID 106415790

IUPAC4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccno1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrN3O4/c12-9-2-1-7(5-10(9)15(17)18)11(16)13-6-8-3-4-14-19-8/h1-5H,6H2,(H,13,16)
InChIKeyYHTCSKGFESFDCK-UHFFFAOYSA-N
MW326.11 g/mol
LogP2.28
Rot. Bonds4

About 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide

4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide (PubChem CID 106415790) has the molecular formula C11H8BrN3O4 and a molecular weight of 326.11 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
PubChem CID106415790
Molecular FormulaC11H8BrN3O4
Molecular Weight326.11 g/mol
Exact Mass324.97
IUPAC Name4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
SMILESO=C(NCc1ccno1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8BrN3O4/c12-9-2-1-7(5-10(9)15(17)18)11(16)13-6-8-3-4-14-19-8/h1-5H,6H2,(H,13,16)
InChIKeyYHTCSKGFESFDCK-UHFFFAOYSA-N
XLogP2.28
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 52.28
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-amino-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939713
2-bromo-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106415796
4-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297
4-bromo-N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 4885299
4-bromo-3-nitro-N-(1H-pyrazol-5-ylmethyl)benzamide
CID 61283343
4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-nitrobenzamide
CID 47862981
4-bromo-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 63226688
4-(1,2-oxazol-5-ylmethylcarbamoyl)benzoic acid
CID 106422079
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 61052023
4-amino-3-fluoro-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 106413498
4-fluoro-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzamide
CID 103939745
2-(methylamino)-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridine-4-carboxamide
CID 106423055

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide (CID 106415790) is 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide is O=C(NCc1ccno1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
The InChIKey is YHTCSKGFESFDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O4/c12-9-2-1-7(5-10(9)15(17)18)11(16)13-6-8-3-4-14-19-8/h1-5H,6H2,(H,13,16).
What are the key properties of 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide?
4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide has a molecular weight of 326.11 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(1,2-oxazol-5-ylmethyl)benzamide is sourced from PubChem (CID 106415790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).