6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile

C11H10N2 — CID 171723482

IUPAC6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile
SMILESC#Cc1cc(C(C)C)c(C#N)cn1
InChIInChI=1S/C11H10N2/c1-4-10-5-11(8(2)3)9(6-12)7-13-10/h1,5,7-8H,2-3H3
InChIKeyZCWAPIZEEYCNFB-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.06
Rot. Bonds1

About 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile

6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile (PubChem CID 171723482) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile
PubChem CID171723482
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile
SMILESC#Cc1cc(C(C)C)c(C#N)cn1
InChIInChI=1S/C11H10N2/c1-4-10-5-11(8(2)3)9(6-12)7-13-10/h1,5,7-8H,2-3H3
InChIKeyZCWAPIZEEYCNFB-UHFFFAOYSA-N
XLogP2.06
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile?
The IUPAC name of 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile (CID 171723482) is 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile.
What is the SMILES notation for 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile?
The canonical SMILES for 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile is C#Cc1cc(C(C)C)c(C#N)cn1.
What is the InChIKey of 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile?
The InChIKey is ZCWAPIZEEYCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-4-10-5-11(8(2)3)9(6-12)7-13-10/h1,5,7-8H,2-3H3.
What are the key properties of 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile?
6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile has a molecular weight of 170.21 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-4-propan-2-ylpyridine-3-carbonitrile is sourced from PubChem (CID 171723482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).