2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline

C13H8FN3O3 — CID 64792865

IUPAC2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)ccc2o1
InChIInChI=1S/C13H8FN3O3/c14-7-1-4-12-11(5-7)16-13(20-12)9-6-8(17(18)19)2-3-10(9)15/h1-6H,15H2
InChIKeyQZICHZKRYBBGFT-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.12
Rot. Bonds2

About 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline

2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline (PubChem CID 64792865) has the molecular formula C13H8FN3O3 and a molecular weight of 273.22 g/mol. Its IUPAC name is 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
PubChem CID64792865
Molecular FormulaC13H8FN3O3
Molecular Weight273.22 g/mol
Exact Mass273.05
IUPAC Name2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)ccc2o1
InChIInChI=1S/C13H8FN3O3/c14-7-1-4-12-11(5-7)16-13(20-12)9-6-8(17(18)19)2-3-10(9)15/h1-6H,15H2
InChIKeyQZICHZKRYBBGFT-UHFFFAOYSA-N
XLogP3.12
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(6-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline
CID 63676176
4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102697020
2-fluoro-5-nitro-1,3-benzoxazole
CID 130967387
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338
2-methyl-3-(6-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686943
5-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102696750
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
2-[5-nitro-2-(4-nitrophenoxy)phenyl]-1,3-benzoxazole
CID 134347255
2-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-nitrophenol
CID 1085263
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-2-(4-nitrophenyl)acetamide
CID 10982042

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline?
The IUPAC name of 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline (CID 64792865) is 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline.
What is the SMILES notation for 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline?
The canonical SMILES for 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1-c1nc2cc(F)ccc2o1.
What is the InChIKey of 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline?
The InChIKey is QZICHZKRYBBGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O3/c14-7-1-4-12-11(5-7)16-13(20-12)9-6-8(17(18)19)2-3-10(9)15/h1-6H,15H2.
What are the key properties of 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline?
2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline has a molecular weight of 273.22 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1,3-benzoxazol-2-yl)-4-nitroaniline is sourced from PubChem (CID 64792865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).