1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one

C19H23NO — CID 123218424

IUPAC1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1=NCC(=CC)C2=C1CCCC(=CC)C2=C
InChIInChI=1S/C19H23NO/c1-6-14-9-8-10-16-17(13(14)5)15(7-2)11-20-18(16)19(21)12(3)4/h6-7H,3,5,8-11H2,1-2,4H3
InChIKeyOLHYOVNIESQIHJ-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.52
Rot. Bonds2

About 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one

1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 123218424) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one
PubChem CID123218424
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)C1=NCC(=CC)C2=C1CCCC(=CC)C2=C
InChIInChI=1S/C19H23NO/c1-6-14-9-8-10-16-17(13(14)5)15(7-2)11-20-18(16)19(21)12(3)4/h6-7H,3,5,8-11H2,1-2,4H3
InChIKeyOLHYOVNIESQIHJ-UHFFFAOYSA-N
XLogP4.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7,9-Dimethyl-2,3,4,7-tetrahydro-1-benzazepin-5-one;hydrochloride
CID 66847537
(6E)-5-methylidene-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308135
5-(2,3-Dihydroquinolin-4-yl)hex-5-en-2-one
CID 142308287
1-Cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one;ethane;uranium
CID 145195844
1-Cyclohepta-1,3,5,6-tetraen-1-yl-2-methyliminooctan-1-one
CID 145195845

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one (CID 123218424) is 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)C1=NCC(=CC)C2=C1CCCC(=CC)C2=C.
What is the InChIKey of 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is OLHYOVNIESQIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-6-14-9-8-10-16-17(13(14)5)15(7-2)11-20-18(16)19(21)12(3)4/h6-7H,3,5,8-11H2,1-2,4H3.
What are the key properties of 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one?
1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 281.40 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-di(ethylidene)-5-methylidene-3,7,8,9-tetrahydrocyclohepta[c]pyridin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 123218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).