2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide

C11H10ClN3O3 — CID 106228673

IUPAC2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide
SMILESC#CC(CC)NC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-3-7(4-2)14-11(16)9-5-8(15(17)18)6-13-10(9)12/h1,5-7H,4H2,2H3,(H,14,16)
InChIKeyQIKHWODYOQUXDL-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.78
Rot. Bonds4

About 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide

2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide (PubChem CID 106228673) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide
PubChem CID106228673
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide
SMILESC#CC(CC)NC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C11H10ClN3O3/c1-3-7(4-2)14-11(16)9-5-8(15(17)18)6-13-10(9)12/h1,5-7H,4H2,2H3,(H,14,16)
InChIKeyQIKHWODYOQUXDL-UHFFFAOYSA-N
XLogP1.78
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.78
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

2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633
methyl (2S)-2-[(2-chloro-5-nitropyridine-3-carbonyl)amino]propanoate
CID 103803511
2-chloro-N-(2-methylpropyl)-5-nitropyridine-3-carboxamide
CID 103803211
2-chloro-N-(dicyclopropylmethyl)-5-nitropyridine-3-carboxamide
CID 103803498
2-chloro-N-(2-cyanopropyl)-5-nitropyridine-3-carboxamide
CID 103803947
2-chloro-N-(2-ethyl-2-hydroxybutyl)-5-nitropyridine-3-carboxamide
CID 103803926
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-nitropyridine-3-carboxamide
CID 106388118
2-chloro-N-[2-(methylamino)-2-oxoethyl]-5-nitropyridine-3-carboxamide
CID 103803521
2-chloro-5-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-3-carboxamide
CID 106291227
2-chloro-N-[3-(methylamino)propyl]-5-nitropyridine-3-carboxamide
CID 114046917
2-chloro-5-nitropyridine-3-carboxylic acid;ethane
CID 142859548
N-(3-amino-2-hydroxy-3-oxopropyl)-2-chloro-5-nitropyridine-3-carboxamide
CID 106164488

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide (CID 106228673) is 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide is C#CC(CC)NC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide?
The InChIKey is QIKHWODYOQUXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-3-7(4-2)14-11(16)9-5-8(15(17)18)6-13-10(9)12/h1,5-7H,4H2,2H3,(H,14,16).
What are the key properties of 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide?
2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide has a molecular weight of 267.67 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-pent-1-yn-3-ylpyridine-3-carboxamide is sourced from PubChem (CID 106228673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).