3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide

C13H8BrFN2O3 — CID 3669141

IUPAC3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(Br)c1
InChIInChI=1S/C13H8BrFN2O3/c14-9-3-1-2-8(6-9)13(18)16-12-7-10(17(19)20)4-5-11(12)15/h1-7H,(H,16,18)
InChIKeyDCROFQOBIRZUHQ-UHFFFAOYSA-N
MW339.12 g/mol
LogP3.75
Rot. Bonds3

About 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide

3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide (PubChem CID 3669141) has the molecular formula C13H8BrFN2O3 and a molecular weight of 339.12 g/mol. Its IUPAC name is 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide
PubChem CID3669141
Molecular FormulaC13H8BrFN2O3
Molecular Weight339.12 g/mol
Exact Mass337.97
IUPAC Name3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(Br)c1
InChIInChI=1S/C13H8BrFN2O3/c14-9-3-1-2-8(6-9)13(18)16-12-7-10(17(19)20)4-5-11(12)15/h1-7H,(H,16,18)
InChIKeyDCROFQOBIRZUHQ-UHFFFAOYSA-N
XLogP3.75
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide?
The IUPAC name of 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide (CID 3669141) is 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide.
What is the SMILES notation for 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide?
The canonical SMILES for 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide is O=C(Nc1cc([N+](=O)[O-])ccc1F)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide?
The InChIKey is DCROFQOBIRZUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O3/c14-9-3-1-2-8(6-9)13(18)16-12-7-10(17(19)20)4-5-11(12)15/h1-7H,(H,16,18).
What are the key properties of 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide?
3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide has a molecular weight of 339.12 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-fluoro-5-nitrophenyl)benzamide is sourced from PubChem (CID 3669141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).