N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide

C13H10BrN3O3 — CID 103789431

IUPACN-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Br)nc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O3/c1-8-10(3-2-4-11(8)17(19)20)13(18)16-9-5-6-12(14)15-7-9/h2-7H,1H3,(H,16,18)
InChIKeyDMFDXUMJQJSQLN-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.31
Rot. Bonds3

About N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide

N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide (PubChem CID 103789431) has the molecular formula C13H10BrN3O3 and a molecular weight of 336.15 g/mol. Its IUPAC name is N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
PubChem CID103789431
Molecular FormulaC13H10BrN3O3
Molecular Weight336.15 g/mol
Exact Mass334.99
IUPAC NameN-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Br)nc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O3/c1-8-10(3-2-4-11(8)17(19)20)13(18)16-9-5-6-12(14)15-7-9/h2-7H,1H3,(H,16,18)
InChIKeyDMFDXUMJQJSQLN-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

2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
2-methyl-3-nitro-N-quinolin-3-ylbenzamide
CID 4079471
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
2-hydroxy-N-(6-methoxy-3-pyridinyl)-3-nitrobenzamide
CID 103746259
2-methyl-N-(4-methylsulfanylphenyl)-3-nitrobenzamide
CID 42369775
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide (CID 103789431) is N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)Nc2ccc(Br)nc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide?
The InChIKey is DMFDXUMJQJSQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O3/c1-8-10(3-2-4-11(8)17(19)20)13(18)16-9-5-6-12(14)15-7-9/h2-7H,1H3,(H,16,18).
What are the key properties of N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide?
N-(6-bromo-3-pyridinyl)-2-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-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 103789431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).