(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile

C19H23NO2 — CID 142139780

IUPAC(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1c(C)cc2c(c1C)CC/C2=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C19H23NO2/c1-11-9-15-13(12(2)17(11)22-6)7-8-14(15)16(10-20)18(21)19(3,4)5/h9H,7-8H2,1-6H3/b16-14+
InChIKeyRJDKPQOJAHWBBF-JQIJEIRASA-N
MW297.40 g/mol
LogP4.15
Rot. Bonds2

About (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 142139780) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID142139780
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1c(C)cc2c(c1C)CC/C2=C(/C#N)C(=O)C(C)(C)C
InChIInChI=1S/C19H23NO2/c1-11-9-15-13(12(2)17(11)22-6)7-8-14(15)16(10-20)18(21)19(3,4)5/h9H,7-8H2,1-6H3/b16-14+
InChIKeyRJDKPQOJAHWBBF-JQIJEIRASA-N
XLogP4.15
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile 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 (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile (CID 142139780) is (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile is COc1c(C)cc2c(c1C)CC/C2=C(/C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is RJDKPQOJAHWBBF-JQIJEIRASA-N. The full InChI is InChI=1S/C19H23NO2/c1-11-9-15-13(12(2)17(11)22-6)7-8-14(15)16(10-20)18(21)19(3,4)5/h9H,7-8H2,1-6H3/b16-14+.
What are the key properties of (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 297.40 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-methoxy-4,6-dimethyl-2,3-dihydroinden-1-ylidene)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 142139780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).