3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile

C12H12ClN3 — CID 107058411

IUPAC3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile
SMILESC#CCC(CC)Nc1nccc(C#N)c1Cl
InChIInChI=1S/C12H12ClN3/c1-3-5-10(4-2)16-12-11(13)9(8-14)6-7-15-12/h1,6-7,10H,4-5H2,2H3,(H,15,16)
InChIKeyWIXWFAASPUBCRI-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.82
Rot. Bonds4

About 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile

3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile (PubChem CID 107058411) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile
PubChem CID107058411
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile
SMILESC#CCC(CC)Nc1nccc(C#N)c1Cl
InChIInChI=1S/C12H12ClN3/c1-3-5-10(4-2)16-12-11(13)9(8-14)6-7-15-12/h1,6-7,10H,4-5H2,2H3,(H,15,16)
InChIKeyWIXWFAASPUBCRI-UHFFFAOYSA-N
XLogP2.82
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile (CID 107058411) is 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile is C#CCC(CC)Nc1nccc(C#N)c1Cl.
What is the InChIKey of 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile?
The InChIKey is WIXWFAASPUBCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c1-3-5-10(4-2)16-12-11(13)9(8-14)6-7-15-12/h1,6-7,10H,4-5H2,2H3,(H,15,16).
What are the key properties of 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile?
3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile has a molecular weight of 233.70 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(hex-5-yn-3-ylamino)pyridine-4-carbonitrile is sourced from PubChem (CID 107058411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).