(2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine

C17H21N — CID 130351260

IUPAC(2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine
SMILESC=CC/C=c1/c(C)c2c(n/c1=C/C)C=CCCC2
InChIInChI=1S/C17H21N/c1-4-6-10-14-13(3)15-11-8-7-9-12-17(15)18-16(14)5-2/h4-5,9-10,12H,1,6-8,11H2,2-3H3/b14-10-,16-5+
InChIKeyLPCZPDMFUNWHRR-JBZWJKSHSA-N
MW239.36 g/mol
LogP2.90
Rot. Bonds2

About (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine

(2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine (PubChem CID 130351260) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name(2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine
PubChem CID130351260
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name(2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine
SMILESC=CC/C=c1/c(C)c2c(n/c1=C/C)C=CCCC2
InChIInChI=1S/C17H21N/c1-4-6-10-14-13(3)15-11-8-7-9-12-17(15)18-16(14)5-2/h4-5,9-10,12H,1,6-8,11H2,2-3H3/b14-10-,16-5+
InChIKeyLPCZPDMFUNWHRR-JBZWJKSHSA-N
XLogP2.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine?
The IUPAC name of (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine (CID 130351260) is (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine is C=CC/C=c1/c(C)c2c(n/c1=C/C)C=CCCC2.
What is the InChIKey of (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine?
The InChIKey is LPCZPDMFUNWHRR-JBZWJKSHSA-N. The full InChI is InChI=1S/C17H21N/c1-4-6-10-14-13(3)15-11-8-7-9-12-17(15)18-16(14)5-2/h4-5,9-10,12H,1,6-8,11H2,2-3H3/b14-10-,16-5+.
What are the key properties of (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine?
(2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine has a molecular weight of 239.36 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-3-but-3-enylidene-2-ethylidene-4-methyl-6,7-dihydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 130351260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).