N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide

C13H10BrN3O3 — CID 103819140

IUPACN-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O3/c1-8-4-5-9(7-11(8)17(19)20)13(18)16-10-3-2-6-15-12(10)14/h2-7H,1H3,(H,16,18)
InChIKeyWRUJQAGGWNFLFM-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.31
Rot. Bonds3

About N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide

N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide (PubChem CID 103819140) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
PubChem CID103819140
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC NameN-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccnc2Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O3/c1-8-4-5-9(7-11(8)17(19)20)13(18)16-10-3-2-6-15-12(10)14/h2-7H,1H3,(H,16,18)
InChIKeyWRUJQAGGWNFLFM-UHFFFAOYSA-N
XLogP3.31
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.31
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

3-bromo-N-(2-bromo-3-pyridinyl)-4-methylbenzamide
CID 103819269
N-(3-hydroxy-2-pyridinyl)-4-methyl-3-nitrobenzamide
CID 30159469
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
4-methyl-3-nitro-N-[2-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 17361103
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-(2-bromo-3-pyridinyl)-2,5-difluoro-4-nitrobenzamide
CID 104705397
4-methyl-3-nitro-N-(2-phenoxyphenyl)benzamide
CID 3405198
2-bromo-N-(2-nitrophenyl)pyridine-4-carboxamide
CID 114037408
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-methyl-3-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17396372

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide (CID 103819140) is N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccnc2Br)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide?
The InChIKey is WRUJQAGGWNFLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-8-4-5-9(7-11(8)17(19)20)13(18)16-10-3-2-6-15-12(10)14/h2-7H,1H3,(H,16,18).
What are the key properties of N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide?
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide has a molecular weight of 336.15 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 103819140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).