1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one

C11H16ClNO — CID 130943720

IUPAC1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C11H16ClNO/c1-8(12)11(14)13-7-3-5-9-4-2-6-10(9)13/h9-10H,1-7H2
InChIKeyKBRAVFGECODRCA-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.53
Rot. Bonds1

About 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one (PubChem CID 130943720) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
PubChem CID130943720
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCCC2CCCC21
InChIInChI=1S/C11H16ClNO/c1-8(12)11(14)13-7-3-5-9-4-2-6-10(9)13/h9-10H,1-7H2
InChIKeyKBRAVFGECODRCA-UHFFFAOYSA-N
XLogP2.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one with MolForge

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Related Compounds

[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)cyclohexyl]-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60596758
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
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cyclobutyl-(2-cyclopropylpyrrolidin-1-yl)methanone
CID 110871814
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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one?
The IUPAC name of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one (CID 130943720) is 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one.
What is the SMILES notation for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one?
The canonical SMILES for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one is C=C(Cl)C(=O)N1CCCC2CCCC21.
What is the InChIKey of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one?
The InChIKey is KBRAVFGECODRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-8(12)11(14)13-7-3-5-9-4-2-6-10(9)13/h9-10H,1-7H2.
What are the key properties of 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one?
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one has a molecular weight of 213.71 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-chloroprop-2-en-1-one is sourced from PubChem (CID 130943720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).