2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine

C13H17N — CID 138510550

IUPAC2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine
SMILESCC1=CN=C(C2CC=CC=CC2)CC1
InChIInChI=1S/C13H17N/c1-11-8-9-13(14-10-11)12-6-4-2-3-5-7-12/h2-5,10,12H,6-9H2,1H3
InChIKeyKSCQNGOUWSGTPD-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.65
Rot. Bonds1

About 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine

2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine (PubChem CID 138510550) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine.

Molecular Properties

Compound Name2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine
PubChem CID138510550
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine
SMILESCC1=CN=C(C2CC=CC=CC2)CC1
InChIInChI=1S/C13H17N/c1-11-8-9-13(14-10-11)12-6-4-2-3-5-7-12/h2-5,10,12H,6-9H2,1H3
InChIKeyKSCQNGOUWSGTPD-UHFFFAOYSA-N
XLogP3.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine?
The IUPAC name of 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine (CID 138510550) is 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine.
What is the SMILES notation for 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine?
The canonical SMILES for 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine is CC1=CN=C(C2CC=CC=CC2)CC1.
What is the InChIKey of 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine?
The InChIKey is KSCQNGOUWSGTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-11-8-9-13(14-10-11)12-6-4-2-3-5-7-12/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine?
2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine has a molecular weight of 187.29 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-3,5-dien-1-yl-5-methyl-3,4-dihydropyridine is sourced from PubChem (CID 138510550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).