(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine

C12H14BrN — CID 67223868

IUPAC(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
SMILESBrc1ccc2c(c1)[C@@H]1CCCN[C@@H]1C2
InChIInChI=1S/C12H14BrN/c13-9-4-3-8-6-12-10(11(8)7-9)2-1-5-14-12/h3-4,7,10,12,14H,1-2,5-6H2/t10-,12+/m0/s1
InChIKeyVPSZMRKFJLKWMB-CMPLNLGQSA-N
MW252.15 g/mol
LogP2.84
Rot. Bonds

About (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine

(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine (PubChem CID 67223868) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine.

Molecular Properties

Compound Name(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
PubChem CID67223868
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
SMILESBrc1ccc2c(c1)[C@@H]1CCCN[C@@H]1C2
InChIInChI=1S/C12H14BrN/c13-9-4-3-8-6-12-10(11(8)7-9)2-1-5-14-12/h3-4,7,10,12,14H,1-2,5-6H2/t10-,12+/m0/s1
InChIKeyVPSZMRKFJLKWMB-CMPLNLGQSA-N
XLogP2.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine?
The IUPAC name of (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine (CID 67223868) is (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine.
What is the SMILES notation for (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine?
The canonical SMILES for (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine is Brc1ccc2c(c1)[C@@H]1CCCN[C@@H]1C2.
What is the InChIKey of (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine?
The InChIKey is VPSZMRKFJLKWMB-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H14BrN/c13-9-4-3-8-6-12-10(11(8)7-9)2-1-5-14-12/h3-4,7,10,12,14H,1-2,5-6H2/t10-,12+/m0/s1.
What are the key properties of (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine?
(4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine has a molecular weight of 252.15 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-6-bromo-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine is sourced from PubChem (CID 67223868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).