N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide

C9H6BrN3O5 — CID 2799295

IUPACN-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide
SMILESCc1onc(NC(=O)c2ccc([N+](=O)[O-])o2)c1Br
InChIInChI=1S/C9H6BrN3O5/c1-4-7(10)8(12-18-4)11-9(14)5-2-3-6(17-5)13(15)16/h2-3H,1H3,(H,11,12,14)
InChIKeyADOWXLLBBLZSCS-UHFFFAOYSA-N
MW316.07 g/mol
LogP2.50
Rot. Bonds3

About N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide

N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide (PubChem CID 2799295) has the molecular formula C9H6BrN3O5 and a molecular weight of 316.07 g/mol. Its IUPAC name is N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide
PubChem CID2799295
Molecular FormulaC9H6BrN3O5
Molecular Weight316.07 g/mol
Exact Mass314.95
IUPAC NameN-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide
SMILESCc1onc(NC(=O)c2ccc([N+](=O)[O-])o2)c1Br
InChIInChI=1S/C9H6BrN3O5/c1-4-7(10)8(12-18-4)11-9(14)5-2-3-6(17-5)13(15)16/h2-3H,1H3,(H,11,12,14)
InChIKeyADOWXLLBBLZSCS-UHFFFAOYSA-N
XLogP2.50
TPSA111.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide (CID 2799295) is N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide is Cc1onc(NC(=O)c2ccc([N+](=O)[O-])o2)c1Br.
What is the InChIKey of N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide?
The InChIKey is ADOWXLLBBLZSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O5/c1-4-7(10)8(12-18-4)11-9(14)5-2-3-6(17-5)13(15)16/h2-3H,1H3,(H,11,12,14).
What are the key properties of N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide?
N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide has a molecular weight of 316.07 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-5-methyl-1,2-oxazol-3-yl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2799295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).