2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile

C13H11N3 — CID 51414336

IUPAC2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile
SMILESC[C@H]1Cc2ccccc2C(=C(C#N)C#N)N1
InChIInChI=1S/C13H11N3/c1-9-6-10-4-2-3-5-12(10)13(16-9)11(7-14)8-15/h2-5,9,16H,6H2,1H3/t9-/m0/s1
InChIKeyAWHXSRUOTIOLLO-VIFPVBQESA-N
MW209.25 g/mol
LogP1.98
Rot. Bonds

About 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile

2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile (PubChem CID 51414336) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile
PubChem CID51414336
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile
SMILESC[C@H]1Cc2ccccc2C(=C(C#N)C#N)N1
InChIInChI=1S/C13H11N3/c1-9-6-10-4-2-3-5-12(10)13(16-9)11(7-14)8-15/h2-5,9,16H,6H2,1H3/t9-/m0/s1
InChIKeyAWHXSRUOTIOLLO-VIFPVBQESA-N
XLogP1.98
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline
CID 7046
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
1-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 92214
3-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 568974
(3R)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462300
1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 100137
7-Iodo-1,2,3,4-tetrahydroisoquinoline
CID 5288606
3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10654599
7-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 13805378
3-Ethyl-1,2,3,4-tetrahydroisoquinoline
CID 14027805
(3S)-3-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7462302
1-Phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
CID 12267902

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile (CID 51414336) is 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile is C[C@H]1Cc2ccccc2C(=C(C#N)C#N)N1.
What is the InChIKey of 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile?
The InChIKey is AWHXSRUOTIOLLO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11N3/c1-9-6-10-4-2-3-5-12(10)13(16-9)11(7-14)8-15/h2-5,9,16H,6H2,1H3/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile?
2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile has a molecular weight of 209.25 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methyl-3,4-dihydro-2H-isoquinolin-1-ylidene]propanedinitrile is sourced from PubChem (CID 51414336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).