5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine

C14H15N — CID 90691242

IUPAC5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine
SMILESC#CC1CC=CC=C1C1=CN=C(C)CC1
InChIInChI=1S/C14H15N/c1-3-12-6-4-5-7-14(12)13-9-8-11(2)15-10-13/h1,4-5,7,10,12H,6,8-9H2,2H3
InChIKeyCTVSBDJTGNDXIO-UHFFFAOYSA-N
MW197.28 g/mol
LogP3.26
Rot. Bonds1

About 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine

5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine (PubChem CID 90691242) has the molecular formula C14H15N and a molecular weight of 197.28 g/mol. Its IUPAC name is 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine
PubChem CID90691242
Molecular FormulaC14H15N
Molecular Weight197.28 g/mol
Exact Mass197.12
IUPAC Name5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine
SMILESC#CC1CC=CC=C1C1=CN=C(C)CC1
InChIInChI=1S/C14H15N/c1-3-12-6-4-5-7-14(12)13-9-8-11(2)15-10-13/h1,4-5,7,10,12H,6,8-9H2,2H3
InChIKeyCTVSBDJTGNDXIO-UHFFFAOYSA-N
XLogP3.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine?
The IUPAC name of 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine (CID 90691242) is 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine.
What is the SMILES notation for 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine?
The canonical SMILES for 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine is C#CC1CC=CC=C1C1=CN=C(C)CC1.
What is the InChIKey of 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine?
The InChIKey is CTVSBDJTGNDXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N/c1-3-12-6-4-5-7-14(12)13-9-8-11(2)15-10-13/h1,4-5,7,10,12H,6,8-9H2,2H3.
What are the key properties of 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine?
5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine has a molecular weight of 197.28 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethynylcyclohexa-1,3-dien-1-yl)-2-methyl-3,4-dihydropyridine is sourced from PubChem (CID 90691242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).