2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile

C20H15N3O2 — CID 10592446

IUPAC2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C=C(C#N)C#N)ccc2O1
InChIInChI=1S/C20H15N3O2/c1-20(2)11-17(23-8-4-3-5-19(23)24)16-10-14(6-7-18(16)25-20)9-15(12-21)13-22/h3-11H,1-2H3
InChIKeyKPWOPKDJZCCSNI-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.34
Rot. Bonds2

About 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile

2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile (PubChem CID 10592446) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile
PubChem CID10592446
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile
SMILESCC1(C)C=C(n2ccccc2=O)c2cc(C=C(C#N)C#N)ccc2O1
InChIInChI=1S/C20H15N3O2/c1-20(2)11-17(23-8-4-3-5-19(23)24)16-10-14(6-7-18(16)25-20)9-15(12-21)13-22/h3-11H,1-2H3
InChIKeyKPWOPKDJZCCSNI-UHFFFAOYSA-N
XLogP3.34
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile (CID 10592446) is 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile is CC1(C)C=C(n2ccccc2=O)c2cc(C=C(C#N)C#N)ccc2O1.
What is the InChIKey of 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile?
The InChIKey is KPWOPKDJZCCSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-20(2)11-17(23-8-4-3-5-19(23)24)16-10-14(6-7-18(16)25-20)9-15(12-21)13-22/h3-11H,1-2H3.
What are the key properties of 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile?
2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile has a molecular weight of 329.36 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-4-(2-oxo-1-pyridinyl)chromen-6-yl]methylidene]propanedinitrile is sourced from PubChem (CID 10592446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).