(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile

C13H13N3O — CID 135472710

IUPAC(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile
SMILESCC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1
InChIInChI=1S/C13H13N3O/c1-13(2)7-9-5-3-4-6-10(9)12(15-13)11(8-14)16-17/h3-6,17H,7H2,1-2H3/b16-11+
InChIKeyLZNCTSCENCWVDB-LFIBNONCSA-N
MW227.27 g/mol
LogP2.16
Rot. Bonds1

About (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile

(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile (PubChem CID 135472710) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile
PubChem CID135472710
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile
SMILESCC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1
InChIInChI=1S/C13H13N3O/c1-13(2)7-9-5-3-4-6-10(9)12(15-13)11(8-14)16-17/h3-6,17H,7H2,1-2H3/b16-11+
InChIKeyLZNCTSCENCWVDB-LFIBNONCSA-N
XLogP2.16
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile?
The IUPAC name of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile (CID 135472710) is (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile is CC1(C)Cc2ccccc2C(/C(C#N)=N/O)=N1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile?
The InChIKey is LZNCTSCENCWVDB-LFIBNONCSA-N. The full InChI is InChI=1S/C13H13N3O/c1-13(2)7-9-5-3-4-6-10(9)12(15-13)11(8-14)16-17/h3-6,17H,7H2,1-2H3/b16-11+.
What are the key properties of (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile?
(2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-hydroxyiminoacetonitrile is sourced from PubChem (CID 135472710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).