(4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one

C8H11Cl2NO — CID 71412509

IUPAC(4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one
SMILESO=C1N[C@@H]2CCC[C@H]2CC1(Cl)Cl
InChIInChI=1S/C8H11Cl2NO/c9-8(10)4-5-2-1-3-6(5)11-7(8)12/h5-6H,1-4H2,(H,11,12)/t5-,6+/m0/s1
InChIKeyWZKZVWZBRPIUFZ-NTSWFWBYSA-N
MW208.09 g/mol
LogP1.85
Rot. Bonds

About (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one

(4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one (PubChem CID 71412509) has the molecular formula C8H11Cl2NO and a molecular weight of 208.09 g/mol. Its IUPAC name is (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name(4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one
PubChem CID71412509
Molecular FormulaC8H11Cl2NO
Molecular Weight208.09 g/mol
Exact Mass207.02
IUPAC Name(4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one
SMILESO=C1N[C@@H]2CCC[C@H]2CC1(Cl)Cl
InChIInChI=1S/C8H11Cl2NO/c9-8(10)4-5-2-1-3-6(5)11-7(8)12/h5-6H,1-4H2,(H,11,12)/t5-,6+/m0/s1
InChIKeyWZKZVWZBRPIUFZ-NTSWFWBYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one?
The IUPAC name of (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one (CID 71412509) is (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one.
What is the SMILES notation for (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one?
The canonical SMILES for (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one is O=C1N[C@@H]2CCC[C@H]2CC1(Cl)Cl.
What is the InChIKey of (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one?
The InChIKey is WZKZVWZBRPIUFZ-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11Cl2NO/c9-8(10)4-5-2-1-3-6(5)11-7(8)12/h5-6H,1-4H2,(H,11,12)/t5-,6+/m0/s1.
What are the key properties of (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one?
(4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one has a molecular weight of 208.09 g/mol, XLogP of 1.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3,3-dichloro-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 71412509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).