N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide

C13H9BrFN3O3 — CID 115693167

IUPACN-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2[N+](=O)[O-])ncc1Br
InChIInChI=1S/C13H9BrFN3O3/c1-7-4-12(16-6-10(7)14)17-13(19)9-3-2-8(15)5-11(9)18(20)21/h2-6H,1H3,(H,16,17,19)
InChIKeySDDUMLRQCDCGCW-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.45
Rot. Bonds3

About N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide

N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide (PubChem CID 115693167) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide
PubChem CID115693167
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC NameN-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2[N+](=O)[O-])ncc1Br
InChIInChI=1S/C13H9BrFN3O3/c1-7-4-12(16-6-10(7)14)17-13(19)9-3-2-8(15)5-11(9)18(20)21/h2-6H,1H3,(H,16,17,19)
InChIKeySDDUMLRQCDCGCW-UHFFFAOYSA-N
XLogP3.45
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.45
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

N-(5-bromo-4-methyl-2-pyridinyl)-2-nitrobenzamide
CID 79733435
N-(5-bromo-4-methyl-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 79736442
N-(5-chloropyrazin-2-yl)-4-fluoro-2-nitrobenzamide
CID 107595729
N-(5-bromo-4-methyl-2-pyridinyl)-2-chloro-4-nitrobenzamide
CID 79735970
N-(5-bromo-4-methyl-2-pyridinyl)-2-fluoro-5-methylbenzamide
CID 79733422
4-fluoro-N-(6-fluoro-2-pyridinyl)-2-nitrobenzamide
CID 104820949
4,5-difluoro-N-(5-fluoro-2-pyridinyl)-2-nitrobenzamide
CID 63235900
N-(5-bromo-4-methyl-2-pyridinyl)-3-methyl-5-nitrobenzamide
CID 115681603
N-(4-bromo-3-nitrophenyl)-4-fluoro-2-methylbenzamide
CID 115883996
N-(5-bromo-4-methyl-2-pyridinyl)-2,6-difluoro-3-methylbenzamide
CID 82814313
N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-3-methylbenzamide
CID 79733912
2-bromo-N-(5-bromo-4-methyl-2-pyridinyl)-3-methylbenzamide
CID 113339789

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide (CID 115693167) is N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide is Cc1cc(NC(=O)c2ccc(F)cc2[N+](=O)[O-])ncc1Br.
What is the InChIKey of N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide?
The InChIKey is SDDUMLRQCDCGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c1-7-4-12(16-6-10(7)14)17-13(19)9-3-2-8(15)5-11(9)18(20)21/h2-6H,1H3,(H,16,17,19).
What are the key properties of N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide?
N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide has a molecular weight of 354.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-methyl-2-pyridinyl)-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 115693167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).