2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile

C14H8N2O2 — CID 4737661

IUPAC2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H8N2O2/c1-9(11(7-15)8-16)12-6-10-4-2-3-5-13(10)18-14(12)17/h2-6H,1H3
InChIKeyKFBGSZIESUFNGS-UHFFFAOYSA-N
MW236.23 g/mol
LogP2.61
Rot. Bonds1

About 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile

2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile (PubChem CID 4737661) has the molecular formula C14H8N2O2 and a molecular weight of 236.23 g/mol. Its IUPAC name is 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
PubChem CID4737661
Molecular FormulaC14H8N2O2
Molecular Weight236.23 g/mol
Exact Mass236.06
IUPAC Name2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
SMILESCC(=C(C#N)C#N)c1cc2ccccc2oc1=O
InChIInChI=1S/C14H8N2O2/c1-9(11(7-15)8-16)12-6-10-4-2-3-5-13(10)18-14(12)17/h2-6H,1H3
InChIKeyKFBGSZIESUFNGS-UHFFFAOYSA-N
XLogP2.61
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-bromo-1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737660
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
2-oxochromene-3-carboxylic acid
CID 161011590
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
2-hydroxy-4-methyl-6-oxo-1-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]pyridine-3-carbonitrile
CID 177464684
3-(4-tert-butylbenzoyl)chromen-2-one
CID 132581750
2-[(2Z)-2-hydroxyimino-2-(2-oxochromen-3-yl)ethyl]propanedinitrile
CID 134088160
methyl 2-oxochromene-3-carboximidothioate
CID 86174846
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-oxochromene-3-carboxamide
CID 108740106

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
The IUPAC name of 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile (CID 4737661) is 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
The canonical SMILES for 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile is CC(=C(C#N)C#N)c1cc2ccccc2oc1=O.
What is the InChIKey of 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
The InChIKey is KFBGSZIESUFNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O2/c1-9(11(7-15)8-16)12-6-10-4-2-3-5-13(10)18-14(12)17/h2-6H,1H3.
What are the key properties of 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile?
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile has a molecular weight of 236.23 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile is sourced from PubChem (CID 4737661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).