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

C11H11N3 — CID 142988752

IUPAC(2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESN#C/C(N)=C1\NCCc2ccccc21
InChIInChI=1S/C11H11N3/c12-7-10(13)11-9-4-2-1-3-8(9)5-6-14-11/h1-4,14H,5-6,13H2/b11-10+
InChIKeyANSIGURZMCFARQ-ZHACJKMWSA-N
MW185.23 g/mol
LogP0.98
Rot. Bonds

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

(2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (PubChem CID 142988752) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.

Molecular Properties

Compound Name(2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
PubChem CID142988752
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name(2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
SMILESN#C/C(N)=C1\NCCc2ccccc21
InChIInChI=1S/C11H11N3/c12-7-10(13)11-9-4-2-1-3-8(9)5-6-14-11/h1-4,14H,5-6,13H2/b11-10+
InChIKeyANSIGURZMCFARQ-ZHACJKMWSA-N
XLogP0.98
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The IUPAC name of (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile (CID 142988752) is (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile.
What is the SMILES notation for (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The canonical SMILES for (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is N#C/C(N)=C1\NCCc2ccccc21.
What is the InChIKey of (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
The InChIKey is ANSIGURZMCFARQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C11H11N3/c12-7-10(13)11-9-4-2-1-3-8(9)5-6-14-11/h1-4,14H,5-6,13H2/b11-10+.
What are the key properties of (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile?
(2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile has a molecular weight of 185.23 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-amino-2-(3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile is sourced from PubChem (CID 142988752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).