3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine

C15H13N — CID 142193373

IUPAC3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine
SMILESCC1=CC=C(C#Cc2cccnc2)C=CC1
InChIInChI=1S/C15H13N/c1-13-4-2-5-14(8-7-13)9-10-15-6-3-11-16-12-15/h2-3,5-8,11-12H,4H2,1H3
InChIKeyWBHJBAORSLLLIQ-UHFFFAOYSA-N
MW207.28 g/mol
LogP3.27
Rot. Bonds

About 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine

3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine (PubChem CID 142193373) has the molecular formula C15H13N and a molecular weight of 207.28 g/mol. Its IUPAC name is 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine.

Molecular Properties

Compound Name3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine
PubChem CID142193373
Molecular FormulaC15H13N
Molecular Weight207.28 g/mol
Exact Mass207.10
IUPAC Name3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine
SMILESCC1=CC=C(C#Cc2cccnc2)C=CC1
InChIInChI=1S/C15H13N/c1-13-4-2-5-14(8-7-13)9-10-15-6-3-11-16-12-15/h2-3,5-8,11-12H,4H2,1H3
InChIKeyWBHJBAORSLLLIQ-UHFFFAOYSA-N
XLogP3.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridine
CID 142207417
3-[2-(4-methylphenyl)ethynyl]pyridine
CID 11252533
3-[2-(3-methylphenyl)ethynyl]pyridine
CID 67047652
N-methyl-4-(2-pyridin-3-ylethynyl)aniline
CID 151245112
3-[2-[4-[4-(2-pyridin-3-ylethynyl)phenyl]phenyl]ethynyl]pyridine
CID 71527861
3-(2-pyridin-3-ylethynyl)-2,4-dihydrocyclohepta[c]pyrazole
CID 143801537
methyl 4-(2-pyridin-3-ylethynyl)benzoate
CID 15898469
1-[4-(2-pyridin-3-ylethynyl)phenyl]ethanone
CID 86068222
1-(2-pyridin-3-ylethynyl)cyclobutan-1-ol
CID 125478076
4-pyridin-3-ylbut-3-yn-2-ol
CID 11147806
ethane;3-ethynylpyridine
CID 143766952
3-[2-(3-chlorophenyl)ethynyl]pyridine;hydrochloride
CID 67048219

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine?
The IUPAC name of 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine (CID 142193373) is 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine.
What is the SMILES notation for 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine?
The canonical SMILES for 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine is CC1=CC=C(C#Cc2cccnc2)C=CC1.
What is the InChIKey of 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine?
The InChIKey is WBHJBAORSLLLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N/c1-13-4-2-5-14(8-7-13)9-10-15-6-3-11-16-12-15/h2-3,5-8,11-12H,4H2,1H3.
What are the key properties of 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine?
3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine has a molecular weight of 207.28 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylcyclohepta-1,3,6-trien-1-yl)ethynyl]pyridine is sourced from PubChem (CID 142193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).