N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine

C9H9N3O4 — CID 65178717

IUPACN-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine
SMILESCNCc1ncc(-c2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C9H9N3O4/c1-10-5-8-11-4-7(15-8)6-2-3-9(16-6)12(13)14/h2-4,10H,5H2,1H3
InChIKeyOZVKKCQPDAVAQO-UHFFFAOYSA-N
MW223.19 g/mol
LogP1.56
Rot. Bonds4

About N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine

N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine (PubChem CID 65178717) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine
PubChem CID65178717
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC NameN-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine
SMILESCNCc1ncc(-c2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C9H9N3O4/c1-10-5-8-11-4-7(15-8)6-2-3-9(16-6)12(13)14/h2-4,10H,5H2,1H3
InChIKeyOZVKKCQPDAVAQO-UHFFFAOYSA-N
XLogP1.56
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 51.56
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-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine (CID 65178717) is N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine is CNCc1ncc(-c2ccc([N+](=O)[O-])o2)o1.
What is the InChIKey of N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine?
The InChIKey is OZVKKCQPDAVAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c1-10-5-8-11-4-7(15-8)6-2-3-9(16-6)12(13)14/h2-4,10H,5H2,1H3.
What are the key properties of N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine?
N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine has a molecular weight of 223.19 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(5-nitrofuran-2-yl)-1,3-oxazol-2-yl]methanamine is sourced from PubChem (CID 65178717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).