N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide

C13H9BrFN3O3 — CID 79041372

IUPACN-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide
SMILESCc1nc(NC(=O)c2cc([N+](=O)[O-])ccc2F)ccc1Br
InChIInChI=1S/C13H9BrFN3O3/c1-7-10(14)3-5-12(16-7)17-13(19)9-6-8(18(20)21)2-4-11(9)15/h2-6H,1H3,(H,16,17,19)
InChIKeyOILGQHHTGMCNPC-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.45
Rot. Bonds3

About N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide

N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide (PubChem CID 79041372) has the molecular formula C13H9BrFN3O3 and a molecular weight of 354.14 g/mol. Its IUPAC name is N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide
PubChem CID79041372
Molecular FormulaC13H9BrFN3O3
Molecular Weight354.14 g/mol
Exact Mass352.98
IUPAC NameN-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide
SMILESCc1nc(NC(=O)c2cc([N+](=O)[O-])ccc2F)ccc1Br
InChIInChI=1S/C13H9BrFN3O3/c1-7-10(14)3-5-12(16-7)17-13(19)9-6-8(18(20)21)2-4-11(9)15/h2-6H,1H3,(H,16,17,19)
InChIKeyOILGQHHTGMCNPC-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-6-methyl-2-pyridinyl)-3-fluoro-5-nitrobenzamide
CID 79118710
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
N-(6-bromo-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 47363958
N-(5-bromo-4-methyl-2-pyridinyl)-2-methyl-5-nitrobenzamide
CID 79736442
2-bromo-N-(6-bromo-2-methyl-3-pyridinyl)-5-nitrobenzamide
CID 103910150
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
2-fluoro-5-nitro-N-pyridin-4-ylbenzamide
CID 43377474
5-amino-N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-3-methylbenzamide
CID 103296614

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide (CID 79041372) is N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide is Cc1nc(NC(=O)c2cc([N+](=O)[O-])ccc2F)ccc1Br.
What is the InChIKey of N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide?
The InChIKey is OILGQHHTGMCNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O3/c1-7-10(14)3-5-12(16-7)17-13(19)9-6-8(18(20)21)2-4-11(9)15/h2-6H,1H3,(H,16,17,19).
What are the key properties of N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide?
N-(5-bromo-6-methyl-2-pyridinyl)-2-fluoro-5-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-6-methyl-2-pyridinyl)-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 79041372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).