2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine

C12H15NO — CID 68731421

IUPAC2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine
SMILESC1=CC2=C3CNCCC3OCC2C=C1
InChIInChI=1S/C12H15NO/c1-2-4-10-9(3-1)8-14-12-5-6-13-7-11(10)12/h1-4,9,12-13H,5-8H2
InChIKeyZALCHKJHDMYNRO-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.42
Rot. Bonds

About 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine

2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine (PubChem CID 68731421) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine.

Molecular Properties

Compound Name2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine
PubChem CID68731421
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine
SMILESC1=CC2=C3CNCCC3OCC2C=C1
InChIInChI=1S/C12H15NO/c1-2-4-10-9(3-1)8-14-12-5-6-13-7-11(10)12/h1-4,9,12-13H,5-8H2
InChIKeyZALCHKJHDMYNRO-UHFFFAOYSA-N
XLogP1.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine?
The IUPAC name of 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine (CID 68731421) is 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine.
What is the SMILES notation for 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine?
The canonical SMILES for 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine is C1=CC2=C3CNCCC3OCC2C=C1.
What is the InChIKey of 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine?
The InChIKey is ZALCHKJHDMYNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-4-10-9(3-1)8-14-12-5-6-13-7-11(10)12/h1-4,9,12-13H,5-8H2.
What are the key properties of 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine?
2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine has a molecular weight of 189.26 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,6,6a-hexahydro-1H-isochromeno[4,3-c]pyridine is sourced from PubChem (CID 68731421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).