2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide

C13H16ClN3O — CID 113379908

IUPAC2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide
SMILESCC(C#N)CNC(=O)c1cc(Cl)nc(C(C)C)c1
InChIInChI=1S/C13H16ClN3O/c1-8(2)11-4-10(5-12(14)17-11)13(18)16-7-9(3)6-15/h4-5,8-9H,7H2,1-3H3,(H,16,18)
InChIKeyVARZWAVIOIHQFI-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.75
Rot. Bonds4

About 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide

2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide (PubChem CID 113379908) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide
PubChem CID113379908
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide
SMILESCC(C#N)CNC(=O)c1cc(Cl)nc(C(C)C)c1
InChIInChI=1S/C13H16ClN3O/c1-8(2)11-4-10(5-12(14)17-11)13(18)16-7-9(3)6-15/h4-5,8-9H,7H2,1-3H3,(H,16,18)
InChIKeyVARZWAVIOIHQFI-UHFFFAOYSA-N
XLogP2.75
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2-ethoxypropyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113477235
2-chloro-N-(3-methylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379713
4-amino-3,5-dichloro-N-(2-cyanopropyl)benzamide
CID 82833436
2-chloro-N-(2,2-dimethylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 103461104
2-chloro-N-hexyl-6-propan-2-ylpyridine-4-carboxamide
CID 113379798
methyl 3-[(2-chloro-6-propan-2-ylpyridine-4-carbonyl)amino]propanoate
CID 113379816
2-chloro-N-[3-[methyl(propan-2-yl)amino]propyl]-6-propan-2-ylpyridine-4-carboxamide
CID 106033397
2-chloro-N-(2-methylpentan-3-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 113379873
4-chloro-N-(2-cyanopropyl)-3-methylbenzamide
CID 112699238
2-chloro-N-(4-methylpent-1-yn-3-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 114202175
N-(2-cyanopropyl)-3-hydroxy-4-iodobenzamide
CID 104628357
2-chloro-N-pent-1-yn-3-yl-6-propan-2-ylpyridine-4-carboxamide
CID 106228697

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide (CID 113379908) is 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide is CC(C#N)CNC(=O)c1cc(Cl)nc(C(C)C)c1.
What is the InChIKey of 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide?
The InChIKey is VARZWAVIOIHQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8(2)11-4-10(5-12(14)17-11)13(18)16-7-9(3)6-15/h4-5,8-9H,7H2,1-3H3,(H,16,18).
What are the key properties of 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide?
2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide has a molecular weight of 265.74 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanopropyl)-6-propan-2-ylpyridine-4-carboxamide is sourced from PubChem (CID 113379908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).