N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide

C13H9ClFN3O3 — CID 102979705

IUPACN-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide
SMILESCc1cnc(Cl)c(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9ClFN3O3/c1-7-4-10(12(14)16-6-7)17-13(19)8-2-3-9(15)11(5-8)18(20)21/h2-6H,1H3,(H,17,19)
InChIKeyOKBKWDMYDUESPS-UHFFFAOYSA-N
MW309.68 g/mol
LogP3.34
Rot. Bonds3

About N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide

N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide (PubChem CID 102979705) has the molecular formula C13H9ClFN3O3 and a molecular weight of 309.68 g/mol. Its IUPAC name is N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide
PubChem CID102979705
Molecular FormulaC13H9ClFN3O3
Molecular Weight309.68 g/mol
Exact Mass309.03
IUPAC NameN-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide
SMILESCc1cnc(Cl)c(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H9ClFN3O3/c1-7-4-10(12(14)16-6-7)17-13(19)8-2-3-9(15)11(5-8)18(20)21/h2-6H,1H3,(H,17,19)
InChIKeyOKBKWDMYDUESPS-UHFFFAOYSA-N
XLogP3.34
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-3-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 60714349
N-(2-chloro-5-methyl-3-pyridinyl)-3-fluoro-4-methylbenzamide
CID 102979859
N-(5-chloro-2-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 43243955
N-(2-chloro-4-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 65489283
N-(3,5-dichlorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215672
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(3-bromo-5-methylphenyl)-4-fluoro-3-nitrobenzamide
CID 104938562
N-(2-fluoro-5-methylphenyl)-3-hydroxy-4-nitrobenzamide
CID 103746875
N-(2-chloro-5-methyl-3-pyridinyl)-4-cyanobenzamide
CID 102979689
N-(4-bromo-2-fluorophenyl)-4-fluoro-3-nitrobenzamide
CID 43215688
N-(2-chloro-5-methyl-3-pyridinyl)-3-(trifluoromethyl)benzamide
CID 102979678

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide (CID 102979705) is N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide is Cc1cnc(Cl)c(NC(=O)c2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide?
The InChIKey is OKBKWDMYDUESPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN3O3/c1-7-4-10(12(14)16-6-7)17-13(19)8-2-3-9(15)11(5-8)18(20)21/h2-6H,1H3,(H,17,19).
What are the key properties of N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide?
N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide has a molecular weight of 309.68 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 102979705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).