N-(3-bromo-2-pyridinyl)but-2-ynamide

C9H7BrN2O — CID 107987937

IUPACN-(3-bromo-2-pyridinyl)but-2-ynamide
SMILESCC#CC(=O)Nc1ncccc1Br
InChIInChI=1S/C9H7BrN2O/c1-2-4-8(13)12-9-7(10)5-3-6-11-9/h3,5-6H,1H3,(H,11,12,13)
InChIKeyRAGXJLAQFVCKHV-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.81
Rot. Bonds1

About N-(3-bromo-2-pyridinyl)but-2-ynamide

N-(3-bromo-2-pyridinyl)but-2-ynamide (PubChem CID 107987937) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is N-(3-bromo-2-pyridinyl)but-2-ynamide.

Molecular Properties

Compound NameN-(3-bromo-2-pyridinyl)but-2-ynamide
PubChem CID107987937
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC NameN-(3-bromo-2-pyridinyl)but-2-ynamide
SMILESCC#CC(=O)Nc1ncccc1Br
InChIInChI=1S/C9H7BrN2O/c1-2-4-8(13)12-9-7(10)5-3-6-11-9/h3,5-6H,1H3,(H,11,12,13)
InChIKeyRAGXJLAQFVCKHV-UHFFFAOYSA-N
XLogP1.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-bromo-2-pyridinyl)propanamide
CID 107905388
3-[(3-bromo-2-pyridinyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820933
4-[(3-bromo-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 77071914
3-(3-bromo-2-pyridinyl)-1-ethyl-1-methylurea
CID 79160439
2-amino-N-(3-bromo-2-pyridinyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79811031
N-(3-bromo-2-pyridinyl)-4-methyl-1,2-oxazole-5-carboxamide
CID 66335259
N-(3-bromo-2-pyridinyl)-2-methylsulfanylbenzamide
CID 79214209
2-amino-N-(3-bromo-2-pyridinyl)-3-methylpentanamide
CID 77071895
5-amino-N-(3-bromo-2-pyridinyl)-2-methylpentanamide
CID 104685237
N-(3-bromo-2-pyridinyl)-2,4-difluoro-5-methylbenzamide
CID 112696541
N-(3-bromo-2-pyridinyl)-2-chlorofuran-3-carboxamide
CID 106685084
N-(3-bromo-2-pyridinyl)-2-fluoro-6-hydroxybenzamide
CID 104929862

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-pyridinyl)but-2-ynamide?
The IUPAC name of N-(3-bromo-2-pyridinyl)but-2-ynamide (CID 107987937) is N-(3-bromo-2-pyridinyl)but-2-ynamide.
What is the SMILES notation for N-(3-bromo-2-pyridinyl)but-2-ynamide?
The canonical SMILES for N-(3-bromo-2-pyridinyl)but-2-ynamide is CC#CC(=O)Nc1ncccc1Br.
What is the InChIKey of N-(3-bromo-2-pyridinyl)but-2-ynamide?
The InChIKey is RAGXJLAQFVCKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c1-2-4-8(13)12-9-7(10)5-3-6-11-9/h3,5-6H,1H3,(H,11,12,13).
What are the key properties of N-(3-bromo-2-pyridinyl)but-2-ynamide?
N-(3-bromo-2-pyridinyl)but-2-ynamide has a molecular weight of 239.07 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-pyridinyl)but-2-ynamide is sourced from PubChem (CID 107987937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).