(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

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

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

Launch Full Analysis

Related Compounds

(1R)-1-pyrrolidin-2-yl-3,4-dihydro-1H-isochromene-8-carbonitrile
CID 122456582
(2S)-2-(9-methyl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)pyrrolidine
CID 175052060
(2S)-2-[(1S)-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]pyrrolidine
CID 122456694
(2R)-2-[(1R)-6-fluoro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456753
2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]pyrrolidine
CID 122456666
(2S)-2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]pyrrolidine
CID 67257515
2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]pyrrolidine
CID 129015914
2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]pyrrolidine
CID 53238282
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544
2-(7-methyl-2,3-dihydro-1H-inden-1-yl)pyrrolidine
CID 105453860
2-(8-chloro-3,4-dihydro-2H-chromen-3-yl)pyrrolidine
CID 105499907
2-(8-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine
CID 105469179

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).