2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide

C11H8FN5O3 — CID 107123407

IUPAC2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide
SMILESNc1c(C(=O)Nc2cccnn2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN5O3/c12-6-4-7(10(13)8(5-6)17(19)20)11(18)15-9-2-1-3-14-16-9/h1-5H,13H2,(H,15,16,18)
InChIKeyVOHAFHUNLCYPKO-UHFFFAOYSA-N
MW277.22 g/mol
LogP1.36
Rot. Bonds3

About 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide

2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide (PubChem CID 107123407) has the molecular formula C11H8FN5O3 and a molecular weight of 277.22 g/mol. Its IUPAC name is 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide
PubChem CID107123407
Molecular FormulaC11H8FN5O3
Molecular Weight277.22 g/mol
Exact Mass277.06
IUPAC Name2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide
SMILESNc1c(C(=O)Nc2cccnn2)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8FN5O3/c12-6-4-7(10(13)8(5-6)17(19)20)11(18)15-9-2-1-3-14-16-9/h1-5H,13H2,(H,15,16,18)
InChIKeyVOHAFHUNLCYPKO-UHFFFAOYSA-N
XLogP1.36
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide?
The IUPAC name of 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide (CID 107123407) is 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide.
What is the SMILES notation for 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide?
The canonical SMILES for 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide is Nc1c(C(=O)Nc2cccnn2)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide?
The InChIKey is VOHAFHUNLCYPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN5O3/c12-6-4-7(10(13)8(5-6)17(19)20)11(18)15-9-2-1-3-14-16-9/h1-5H,13H2,(H,15,16,18).
What are the key properties of 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide?
2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide has a molecular weight of 277.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide is sourced from PubChem (CID 107123407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).