5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole

C14H10FN3O3 — CID 158489772

IUPAC5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
SMILESCc1ccc(Cc2ccc3nonc3c2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H10FN3O3/c1-8-2-3-9(7-11(8)15)6-10-4-5-12-13(17-21-16-12)14(10)18(19)20/h2-5,7H,6H2,1H3
InChIKeyPSXUQTZHEUHRFL-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.17
Rot. Bonds3

About 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole

5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole (PubChem CID 158489772) has the molecular formula C14H10FN3O3 and a molecular weight of 287.25 g/mol. Its IUPAC name is 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
PubChem CID158489772
Molecular FormulaC14H10FN3O3
Molecular Weight287.25 g/mol
Exact Mass287.07
IUPAC Name5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
SMILESCc1ccc(Cc2ccc3nonc3c2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H10FN3O3/c1-8-2-3-9(7-11(8)15)6-10-4-5-12-13(17-21-16-12)14(10)18(19)20/h2-5,7H,6H2,1H3
InChIKeyPSXUQTZHEUHRFL-UHFFFAOYSA-N
XLogP3.17
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.17
H-Bond Donors ≤ 50
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-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole (CID 158489772) is 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole is Cc1ccc(Cc2ccc3nonc3c2[N+](=O)[O-])cc1F.
What is the InChIKey of 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is PSXUQTZHEUHRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O3/c1-8-2-3-9(7-11(8)15)6-10-4-5-12-13(17-21-16-12)14(10)18(19)20/h2-5,7H,6H2,1H3.
What are the key properties of 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 287.25 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 158489772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).