N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide

C13H10BrN3O3 — CID 115869327

IUPACN-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccncc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c1-8-4-9(6-10(5-8)17(19)20)13(18)16-12-2-3-15-7-11(12)14/h2-7H,1H3,(H,15,16,18)
InChIKeyUCKRHTPBSAJCSY-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.31
Rot. Bonds3

About N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide

N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide (PubChem CID 115869327) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide
PubChem CID115869327
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC NameN-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccncc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O3/c1-8-4-9(6-10(5-8)17(19)20)13(18)16-12-2-3-15-7-11(12)14/h2-7H,1H3,(H,15,16,18)
InChIKeyUCKRHTPBSAJCSY-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-4-pyridinyl)-3-fluoro-5-methylbenzamide
CID 113343049
N-(5-bromo-4-methyl-2-pyridinyl)-3-methyl-5-nitrobenzamide
CID 115681603
4-bromo-N-(3-bromo-4-pyridinyl)-3-methylbenzamide
CID 112548050
N-[4-[4-[(3,5-dinitrobenzoyl)amino]-3-methylphenyl]-2-methylphenyl]-3,5-dinitrobenzamide
CID 3882039
N-(2-bromo-4-nitrophenyl)-4-chloropyridine-3-carboxamide
CID 81226714
3-bromo-5-methyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 104852061
3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
CID 107640528
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
3-methyl-N-(5-methyl-1H-pyrazol-3-yl)-5-nitrobenzamide
CID 47429652
N-(3-bromo-4-pyridinyl)-4-chloro-3-fluorobenzamide
CID 113343605
2-amino-N-(3-bromo-4-pyridinyl)-5-hydroxybenzamide
CID 107075793
3-[(3-bromo-5-methylbenzoyl)amino]pyridine-4-carboxylic acid
CID 104850800

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide?
The IUPAC name of N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide (CID 115869327) is N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide?
The canonical SMILES for N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide is Cc1cc(C(=O)Nc2ccncc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide?
The InChIKey is UCKRHTPBSAJCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-8-4-9(6-10(5-8)17(19)20)13(18)16-12-2-3-15-7-11(12)14/h2-7H,1H3,(H,15,16,18).
What are the key properties of N-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide?
N-(3-bromo-4-pyridinyl)-3-methyl-5-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-(3-bromo-4-pyridinyl)-3-methyl-5-nitrobenzamide is sourced from PubChem (CID 115869327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).