(4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

C13H16ClNO — CID 118706196

IUPAC(4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
SMILESCOc1cc2c(cc1Cl)C[C@H]1CCCN[C@H]21
InChIInChI=1S/C13H16ClNO/c1-16-12-7-10-9(6-11(12)14)5-8-3-2-4-15-13(8)10/h6-8,13,15H,2-5H2,1H3/t8-,13+/m1/s1
InChIKeyNEDNGBQPORHEBS-OQPBUACISA-N
MW237.73 g/mol
LogP2.95
Rot. Bonds1

About (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

(4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine (PubChem CID 118706196) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine.

Molecular Properties

Compound Name(4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
PubChem CID118706196
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
SMILESCOc1cc2c(cc1Cl)C[C@H]1CCCN[C@H]21
InChIInChI=1S/C13H16ClNO/c1-16-12-7-10-9(6-11(12)14)5-8-3-2-4-15-13(8)10/h6-8,13,15H,2-5H2,1H3/t8-,13+/m1/s1
InChIKeyNEDNGBQPORHEBS-OQPBUACISA-N
XLogP2.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The IUPAC name of (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine (CID 118706196) is (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine.
What is the SMILES notation for (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The canonical SMILES for (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine is COc1cc2c(cc1Cl)C[C@H]1CCCN[C@H]21.
What is the InChIKey of (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The InChIKey is NEDNGBQPORHEBS-OQPBUACISA-N. The full InChI is InChI=1S/C13H16ClNO/c1-16-12-7-10-9(6-11(12)14)5-8-3-2-4-15-13(8)10/h6-8,13,15H,2-5H2,1H3/t8-,13+/m1/s1.
What are the key properties of (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
(4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine has a molecular weight of 237.73 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-7-chloro-8-methoxy-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine is sourced from PubChem (CID 118706196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).