N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide

C9H6ClN3O3 — CID 107996143

IUPACN-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
SMILESCC#CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN3O3/c1-2-3-8(14)12-9-6(13(15)16)4-5-7(10)11-9/h4-5H,1H3,(H,11,12,14)
InChIKeyJNWDSODIYAASAR-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.61
Rot. Bonds2

About N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide

N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide (PubChem CID 107996143) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
PubChem CID107996143
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
SMILESCC#CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H6ClN3O3/c1-2-3-8(14)12-9-6(13(15)16)4-5-7(10)11-9/h4-5H,1H3,(H,11,12,14)
InChIKeyJNWDSODIYAASAR-UHFFFAOYSA-N
XLogP1.61
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.61
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-chloro-3-nitro-2-pyridinyl)-3,5-dimethylbenzamide
CID 115576070
N-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxybenzamide
CID 104820312
N-(6-chloro-3-nitro-2-pyridinyl)-3-methoxypropanamide
CID 104820229
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
N-(6-chloro-3-nitro-2-pyridinyl)-3,3,3-trifluoropropanamide
CID 113456785
3-chloro-N-(6-chloro-3-nitro-2-pyridinyl)-4-fluorobenzamide
CID 104820375
N-(6-chloro-3-nitro-2-pyridinyl)-2,5-dimethylbenzamide
CID 104820207
N-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide
CID 104820470
2-(6-chloro-3-nitro-2-pyridinyl)-1,1-dimethylhydrazine
CID 83020190
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
N-(6-chloro-3-nitro-2-pyridinyl)-3-propoxypropanamide
CID 104820473
N-(6-chloro-3-nitro-2-pyridinyl)-3-methylpyridine-2-carboxamide
CID 104820263

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide (CID 107996143) is N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide is CC#CC(=O)Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide?
The InChIKey is JNWDSODIYAASAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c1-2-3-8(14)12-9-6(13(15)16)4-5-7(10)11-9/h4-5H,1H3,(H,11,12,14).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide?
N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide has a molecular weight of 239.62 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide is sourced from PubChem (CID 107996143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).