5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine

C11H11N3O3 — CID 73355555

IUPAC5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine
SMILESCc1cc(NCc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H11N3O3/c1-8-6-11(13-17-8)12-7-9-2-4-10(5-3-9)14(15)16/h2-6H,7H2,1H3,(H,12,13)
InChIKeyRACDKZBOOBXQJU-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.50
Rot. Bonds4

About 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine

5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine (PubChem CID 73355555) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine.

Molecular Properties

Compound Name5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine
PubChem CID73355555
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine
SMILESCc1cc(NCc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H11N3O3/c1-8-6-11(13-17-8)12-7-9-2-4-10(5-3-9)14(15)16/h2-6H,7H2,1H3,(H,12,13)
InChIKeyRACDKZBOOBXQJU-UHFFFAOYSA-N
XLogP2.50
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine?
The IUPAC name of 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine (CID 73355555) is 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine.
What is the SMILES notation for 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine?
The canonical SMILES for 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine is Cc1cc(NCc2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine?
The InChIKey is RACDKZBOOBXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-8-6-11(13-17-8)12-7-9-2-4-10(5-3-9)14(15)16/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine?
5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine has a molecular weight of 233.23 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(4-nitrophenyl)methyl]-1,2-oxazol-3-amine is sourced from PubChem (CID 73355555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).