N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide

C13H10BrN3O4 — CID 115602061

IUPACN-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O4/c1-21-11-6-8(2-4-10(11)17(19)20)13(18)16-12-5-3-9(14)7-15-12/h2-7H,1H3,(H,15,16,18)
InChIKeyWTRJYBOSWWNRSX-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.01
Rot. Bonds4

About N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide

N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide (PubChem CID 115602061) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
PubChem CID115602061
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC NameN-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrN3O4/c1-21-11-6-8(2-4-10(11)17(19)20)13(18)16-12-5-3-9(14)7-15-12/h2-7H,1H3,(H,15,16,18)
InChIKeyWTRJYBOSWWNRSX-UHFFFAOYSA-N
XLogP3.01
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-pyridinyl)-4-(methylamino)-3-nitrobenzamide
CID 60650974
3-bromo-N-(5-bromo-2-pyridinyl)-4-methoxybenzamide
CID 23935414
N-(6-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide
CID 115602234
N-(5-bromo-2-pyridinyl)-5-hydroxy-2-nitrobenzamide
CID 102740957
3-methoxy-4-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 115602226
4-methoxy-3-nitro-N-pyrimidin-4-ylbenzamide
CID 56944158
N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
CID 102989249
4-bromo-N-(5-nitro-2-pyridinyl)benzamide
CID 4180609
N-(5-bromo-2-pyridinyl)-1-methyl-4-nitropyrazole-3-carboxamide
CID 844632
N-cyano-3-methoxy-4-nitrobenzamide
CID 104783612
N-(5-bromo-2-pyridinyl)-4-hydroxy-3-methylbenzamide
CID 103956611
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide (CID 115602061) is N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)Nc2ccc(Br)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is WTRJYBOSWWNRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c1-21-11-6-8(2-4-10(11)17(19)20)13(18)16-12-5-3-9(14)7-15-12/h2-7H,1H3,(H,15,16,18).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide?
N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 352.14 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 115602061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).