3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide

C13H11BrN4O3 — CID 83169523

IUPAC3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide
SMILESCc1cc(Br)cnc1NC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN4O3/c1-7-5-8(14)6-16-12(7)17-13(19)9-3-2-4-10(15)11(9)18(20)21/h2-6H,15H2,1H3,(H,16,17,19)
InChIKeyJNZXJHSUPQDSTK-UHFFFAOYSA-N
MW351.16 g/mol
LogP2.90
Rot. Bonds3

About 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide

3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide (PubChem CID 83169523) has the molecular formula C13H11BrN4O3 and a molecular weight of 351.16 g/mol. Its IUPAC name is 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide
PubChem CID83169523
Molecular FormulaC13H11BrN4O3
Molecular Weight351.16 g/mol
Exact Mass350.00
IUPAC Name3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide
SMILESCc1cc(Br)cnc1NC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C13H11BrN4O3/c1-7-5-8(14)6-16-12(7)17-13(19)9-3-2-4-10(15)11(9)18(20)21/h2-6H,15H2,1H3,(H,16,17,19)
InChIKeyJNZXJHSUPQDSTK-UHFFFAOYSA-N
XLogP2.90
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide
CID 115549218
2-amino-N-(5-bromo-3-methyl-2-pyridinyl)-5-methoxybenzamide
CID 83166414
3-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-fluorobenzamide
CID 106547581
5-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-hydroxybenzamide
CID 113266660
5-bromo-N-(5-bromo-3-methyl-2-pyridinyl)-2-hydrazinylpyridine-3-carboxamide
CID 83170019
3-amino-N-(5-fluoro-2-methylphenyl)-2-nitrobenzamide
CID 115548339
3-amino-N-(5-bromo-2-chlorophenyl)-2-nitrobenzamide
CID 115548977
N-(5-bromo-3-methyl-2-pyridinyl)-2-chloro-4-methylbenzamide
CID 106509648
N-(5-bromo-3-methyl-2-pyridinyl)-2-(trifluoromethyl)benzamide
CID 81485699
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide
CID 114389407
2-amino-N-(3-methyl-2-pyridinyl)-5-nitrobenzamide
CID 62059685
N-(5-bromo-3-methyl-2-pyridinyl)-4-chloropyridine-3-carboxamide
CID 83166694

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide (CID 83169523) is 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide is Cc1cc(Br)cnc1NC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide?
The InChIKey is JNZXJHSUPQDSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O3/c1-7-5-8(14)6-16-12(7)17-13(19)9-3-2-4-10(15)11(9)18(20)21/h2-6H,15H2,1H3,(H,16,17,19).
What are the key properties of 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide?
3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide has a molecular weight of 351.16 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-bromo-3-methyl-2-pyridinyl)-2-nitrobenzamide is sourced from PubChem (CID 83169523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).