4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile

C11H10ClN3 — CID 161239425

IUPAC4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile
SMILESC#CCCNc1cc(C)nc(Cl)c1C#N
InChIInChI=1S/C11H10ClN3/c1-3-4-5-14-10-6-8(2)15-11(12)9(10)7-13/h1,6H,4-5H2,2H3,(H,14,15)
InChIKeyHXMVWRHHRMFZDO-UHFFFAOYSA-N
MW219.67 g/mol
LogP2.35
Rot. Bonds3

About 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile

4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile (PubChem CID 161239425) has the molecular formula C11H10ClN3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile
PubChem CID161239425
Molecular FormulaC11H10ClN3
Molecular Weight219.67 g/mol
Exact Mass219.06
IUPAC Name4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile
SMILESC#CCCNc1cc(C)nc(Cl)c1C#N
InChIInChI=1S/C11H10ClN3/c1-3-4-5-14-10-6-8(2)15-11(12)9(10)7-13/h1,6H,4-5H2,2H3,(H,14,15)
InChIKeyHXMVWRHHRMFZDO-UHFFFAOYSA-N
XLogP2.35
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile?
The IUPAC name of 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile (CID 161239425) is 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile is C#CCCNc1cc(C)nc(Cl)c1C#N.
What is the InChIKey of 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile?
The InChIKey is HXMVWRHHRMFZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3/c1-3-4-5-14-10-6-8(2)15-11(12)9(10)7-13/h1,6H,4-5H2,2H3,(H,14,15).
What are the key properties of 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile?
4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile has a molecular weight of 219.67 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-ynylamino)-2-chloro-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 161239425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).