2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile

C17H17N3O — CID 622081

IUPAC2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)OC(=C(C#N)C#N)C=C2C
InChIInChI=1S/C17H17N3O/c1-4-20(5-2)14-6-7-15-12(3)8-16(13(10-18)11-19)21-17(15)9-14/h6-9H,4-5H2,1-3H3
InChIKeyIJGKZBLUYHSHRI-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.63
Rot. Bonds3

About 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile

2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile (PubChem CID 622081) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile
PubChem CID622081
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc2c(c1)OC(=C(C#N)C#N)C=C2C
InChIInChI=1S/C17H17N3O/c1-4-20(5-2)14-6-7-15-12(3)8-16(13(10-18)11-19)21-17(15)9-14/h6-9H,4-5H2,1-3H3
InChIKeyIJGKZBLUYHSHRI-UHFFFAOYSA-N
XLogP3.63
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile 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 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile (CID 622081) is 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile is CCN(CC)c1ccc2c(c1)OC(=C(C#N)C#N)C=C2C.
What is the InChIKey of 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile?
The InChIKey is IJGKZBLUYHSHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-4-20(5-2)14-6-7-15-12(3)8-16(13(10-18)11-19)21-17(15)9-14/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile?
2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile has a molecular weight of 279.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-4-methylchromen-2-ylidene]propanedinitrile is sourced from PubChem (CID 622081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).