(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile

C14H16N2O — CID 122456499

IUPAC(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile
SMILESN#Cc1cccc2c1[C@@H]([C@H]1CCCN1)OCC2
InChIInChI=1S/C14H16N2O/c15-9-11-4-1-3-10-6-8-17-14(13(10)11)12-5-2-7-16-12/h1,3-4,12,14,16H,2,5-8H2/t12-,14-/m1/s1
InChIKeyHIEVZUIEZJLCDT-TZMCWYRMSA-N
MW228.29 g/mol
LogP1.92
Rot. Bonds1

About (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile

(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile (PubChem CID 122456499) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile
PubChem CID122456499
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile
SMILESN#Cc1cccc2c1[C@@H]([C@H]1CCCN1)OCC2
InChIInChI=1S/C14H16N2O/c15-9-11-4-1-3-10-6-8-17-14(13(10)11)12-5-2-7-16-12/h1,3-4,12,14,16H,2,5-8H2/t12-,14-/m1/s1
InChIKeyHIEVZUIEZJLCDT-TZMCWYRMSA-N
XLogP1.92
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile?
The IUPAC name of (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile (CID 122456499) is (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile.
What is the SMILES notation for (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile?
The canonical SMILES for (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile is N#Cc1cccc2c1[C@@H]([C@H]1CCCN1)OCC2.
What is the InChIKey of (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile?
The InChIKey is HIEVZUIEZJLCDT-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H16N2O/c15-9-11-4-1-3-10-6-8-17-14(13(10)11)12-5-2-7-16-12/h1,3-4,12,14,16H,2,5-8H2/t12-,14-/m1/s1.
What are the key properties of (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile?
(1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile has a molecular weight of 228.29 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R)-pyrrolidin-2-yl]-3,4-dihydro-1H-isochromene-8-carbonitrile is sourced from PubChem (CID 122456499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).