(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile

C11H10N2 — CID 6270011

IUPAC(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESN#C/C=C1/NCCc2ccccc21
InChIInChI=1S/C11H10N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-5,13H,6,8H2/b11-5+
InChIKeyLHYRDJGSLCDNHX-VZUCSPMQSA-N
MW170.22 g/mol
LogP1.70
Rot. Bonds

About (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile

(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (PubChem CID 6270011) has the molecular formula C11H10N2 and a molecular weight of 170.22 g/mol. Its IUPAC name is (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
PubChem CID6270011
Molecular FormulaC11H10N2
Molecular Weight170.22 g/mol
Exact Mass170.08
IUPAC Name(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESN#C/C=C1/NCCc2ccccc21
InChIInChI=1S/C11H10N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-5,13H,6,8H2/b11-5+
InChIKeyLHYRDJGSLCDNHX-VZUCSPMQSA-N
XLogP1.70
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile 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

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
5-Amino-1,2,3,4-tetrahydroisoquinoline
CID 16217499
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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (CID 6270011) is (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is N#C/C=C1/NCCc2ccccc21.
What is the InChIKey of (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The InChIKey is LHYRDJGSLCDNHX-VZUCSPMQSA-N. The full InChI is InChI=1S/C11H10N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-5,13H,6,8H2/b11-5+.
What are the key properties of (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
(2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile has a molecular weight of 170.22 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is sourced from PubChem (CID 6270011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).