2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide

C13H8BrFN2O4 — CID 81314087

IUPAC2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C13H8BrFN2O4/c14-7-3-8(15)5-10(4-7)21-12-2-1-9(17(19)20)6-11(12)13(16)18/h1-6H,(H2,16,18)
InChIKeyBPPSSQQRDQWWGA-UHFFFAOYSA-N
MW355.12 g/mol
LogP3.39
Rot. Bonds4

About 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide

2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide (PubChem CID 81314087) has the molecular formula C13H8BrFN2O4 and a molecular weight of 355.12 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide
PubChem CID81314087
Molecular FormulaC13H8BrFN2O4
Molecular Weight355.12 g/mol
Exact Mass353.97
IUPAC Name2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide
SMILESNC(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(F)cc(Br)c1
InChIInChI=1S/C13H8BrFN2O4/c14-7-3-8(15)5-10(4-7)21-12-2-1-9(17(19)20)6-11(12)13(16)18/h1-6H,(H2,16,18)
InChIKeyBPPSSQQRDQWWGA-UHFFFAOYSA-N
XLogP3.39
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.12
LogP ≤ 53.39
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

2-(3-bromo-5-fluorophenoxy)benzamide
CID 81331712
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
5-bromo-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 104629583
2-aminooxy-5-nitrobenzamide
CID 79421918
2-(3-bromo-5-nitrophenoxy)-5-fluorobenzenecarboximidamide
CID 103588737
2-amino-3-(3-bromo-5-fluorophenoxy)benzamide
CID 113333380
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide?
The IUPAC name of 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide (CID 81314087) is 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide.
What is the SMILES notation for 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide?
The canonical SMILES for 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide is NC(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(F)cc(Br)c1.
What is the InChIKey of 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide?
The InChIKey is BPPSSQQRDQWWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN2O4/c14-7-3-8(15)5-10(4-7)21-12-2-1-9(17(19)20)6-11(12)13(16)18/h1-6H,(H2,16,18).
What are the key properties of 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide?
2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide has a molecular weight of 355.12 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenoxy)-5-nitrobenzamide is sourced from PubChem (CID 81314087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).