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

C13H8FN3O3 — CID 158803345

IUPAC5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Cc2cccc(F)c2)ccc2nonc12
InChIInChI=1S/C13H8FN3O3/c14-10-3-1-2-8(7-10)6-9-4-5-11-12(16-20-15-11)13(9)17(18)19/h1-5,7H,6H2
InChIKeyITTNTTJBXXWWFO-UHFFFAOYSA-N
MW273.22 g/mol
LogP2.86
Rot. Bonds3

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

5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole (PubChem CID 158803345) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
PubChem CID158803345
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
SMILESO=[N+]([O-])c1c(Cc2cccc(F)c2)ccc2nonc12
InChIInChI=1S/C13H8FN3O3/c14-10-3-1-2-8(7-10)6-9-4-5-11-12(16-20-15-11)13(9)17(18)19/h1-5,7H,6H2
InChIKeyITTNTTJBXXWWFO-UHFFFAOYSA-N
XLogP2.86
TPSA82.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 52.86
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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Related Compounds

5-[(3-fluoro-4-methylphenyl)methyl]-4-nitro-2,1,3-benzoxadiazole
CID 158489772
5-(3-chloro-5-fluorophenoxy)-4-nitro-2,1,3-benzoxadiazole
CID 71575345
4-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 56911032
4-nitro-5-phenylsulfanyl-2,1,3-benzoxadiazole
CID 71575342
N-[3-fluoro-5-(trifluoromethyl)phenyl]-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575556
4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833
(3-fluorophenyl)methanolate
CID 101198036
4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 17378915
2-[(3-fluorophenyl)methyl]-5-methylaniline
CID 105468725
4-N-[2-(3-fluorophenyl)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 38741029
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
N-(3-methoxyphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 15998893

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole (CID 158803345) is 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole is O=[N+]([O-])c1c(Cc2cccc(F)c2)ccc2nonc12.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
The InChIKey is ITTNTTJBXXWWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c14-10-3-1-2-8(7-10)6-9-4-5-11-12(16-20-15-11)13(9)17(18)19/h1-5,7H,6H2.
What are the key properties of 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole?
5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole has a molecular weight of 273.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-4-nitro-2,1,3-benzoxadiazole is sourced from PubChem (CID 158803345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).