4-fluoro-7-nitro-2H-benzotriazole

C6H3FN4O2 — CID 123254608

IUPAC4-fluoro-7-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1ccc(F)c2n[nH]nc12
InChIInChI=1S/C6H3FN4O2/c7-3-1-2-4(11(12)13)6-5(3)8-10-9-6/h1-2H,(H,8,9,10)
InChIKeyKSOLPNDJJPIFDB-UHFFFAOYSA-N
MW182.11 g/mol
LogP1.01
Rot. Bonds1

About 4-fluoro-7-nitro-2H-benzotriazole

4-fluoro-7-nitro-2H-benzotriazole (PubChem CID 123254608) has the molecular formula C6H3FN4O2 and a molecular weight of 182.11 g/mol. Its IUPAC name is 4-fluoro-7-nitro-2H-benzotriazole.

Molecular Properties

Compound Name4-fluoro-7-nitro-2H-benzotriazole
PubChem CID123254608
Molecular FormulaC6H3FN4O2
Molecular Weight182.11 g/mol
Exact Mass182.02
IUPAC Name4-fluoro-7-nitro-2H-benzotriazole
SMILESO=[N+]([O-])c1ccc(F)c2n[nH]nc12
InChIInChI=1S/C6H3FN4O2/c7-3-1-2-4(11(12)13)6-5(3)8-10-9-6/h1-2H,(H,8,9,10)
InChIKeyKSOLPNDJJPIFDB-UHFFFAOYSA-N
XLogP1.01
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.11
LogP ≤ 51.01
H-Bond Donors ≤ 51
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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Related Compounds

4,7-dinitro-2H-benzotriazole
CID 54319685
7-fluoro-4-nitro-1H-benzimidazol-2-amine
CID 137286104
4-fluoro-7-nitroquinolin-8-ol
CID 166150161
2-bromo-6-fluoro-3-nitrophenol
CID 119015559
2-(2,3-difluoro-6-nitrophenyl)acetate
CID 86306842
4-nitro-2H-triazolo[4,5-f]quinoxaline
CID 67754770
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
5-fluoro-2-methoxy-8-nitroquinoline
CID 86241718
1,2-difluoro-3-(fluoromethoxy)-4-nitrobenzene
CID 118830267
5-chloro-3-(2,6-difluoro-3-nitrophenyl)-1H-1,2,4-triazole
CID 79767644
2-(2,6-difluoro-3-nitrophenyl)ethanol
CID 130047508
1,4-difluoro-2,5-dinitrobenzene
CID 14951568

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-7-nitro-2H-benzotriazole?
The IUPAC name of 4-fluoro-7-nitro-2H-benzotriazole (CID 123254608) is 4-fluoro-7-nitro-2H-benzotriazole.
What is the SMILES notation for 4-fluoro-7-nitro-2H-benzotriazole?
The canonical SMILES for 4-fluoro-7-nitro-2H-benzotriazole is O=[N+]([O-])c1ccc(F)c2n[nH]nc12.
What is the InChIKey of 4-fluoro-7-nitro-2H-benzotriazole?
The InChIKey is KSOLPNDJJPIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3FN4O2/c7-3-1-2-4(11(12)13)6-5(3)8-10-9-6/h1-2H,(H,8,9,10).
What are the key properties of 4-fluoro-7-nitro-2H-benzotriazole?
4-fluoro-7-nitro-2H-benzotriazole has a molecular weight of 182.11 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-7-nitro-2H-benzotriazole is sourced from PubChem (CID 123254608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).