2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole

C14H9FN2O3 — CID 95910835

IUPAC2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3F)oc12
InChIInChI=1S/C14H9FN2O3/c1-8-6-9(17(18)19)7-12-13(8)20-14(16-12)10-4-2-3-5-11(10)15/h2-7H,1H3
InChIKeyAYFUYMPCCLTIKY-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.85
Rot. Bonds2

About 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole

2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 95910835) has the molecular formula C14H9FN2O3 and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID95910835
Molecular FormulaC14H9FN2O3
Molecular Weight272.24 g/mol
Exact Mass272.06
IUPAC Name2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(-c3ccccc3F)oc12
InChIInChI=1S/C14H9FN2O3/c1-8-6-9(17(18)19)7-12-13(8)20-14(16-12)10-4-2-3-5-11(10)15/h2-7H,1H3
InChIKeyAYFUYMPCCLTIKY-UHFFFAOYSA-N
XLogP3.85
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 95910835) is 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1cc([N+](=O)[O-])cc2nc(-c3ccccc3F)oc12.
What is the InChIKey of 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is AYFUYMPCCLTIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O3/c1-8-6-9(17(18)19)7-12-13(8)20-14(16-12)10-4-2-3-5-11(10)15/h2-7H,1H3.
What are the key properties of 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 272.24 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 95910835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).