2-(2-oxo-3H-inden-1-ylidene)propanedinitrile

C12H6N2O — CID 135563830

IUPAC2-(2-oxo-3H-inden-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Cc2ccccc21
InChIInChI=1S/C12H6N2O/c13-6-9(7-14)12-10-4-2-1-3-8(10)5-11(12)15/h1-4H,5H2
InChIKeyHYILHXMQXJMIAE-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.61
Rot. Bonds

About 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile

2-(2-oxo-3H-inden-1-ylidene)propanedinitrile (PubChem CID 135563830) has the molecular formula C12H6N2O and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-oxo-3H-inden-1-ylidene)propanedinitrile
PubChem CID135563830
Molecular FormulaC12H6N2O
Molecular Weight194.19 g/mol
Exact Mass194.05
IUPAC Name2-(2-oxo-3H-inden-1-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C(=O)Cc2ccccc21
InChIInChI=1S/C12H6N2O/c13-6-9(7-14)12-10-4-2-1-3-8(10)5-11(12)15/h1-4H,5H2
InChIKeyHYILHXMQXJMIAE-UHFFFAOYSA-N
XLogP1.61
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
2-[2,3-bis(ethenyl)-4-oxonaphthalen-1-ylidene]propanedinitrile
CID 145410467
2-(2-ethylidene-3-oxoinden-1-ylidene)propanedinitrile
CID 91121184
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propanedinitrile
CID 13426325
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
2-[(2E)-2-(iodomethylidene)-3-oxoinden-1-ylidene]propanedinitrile
CID 135210399
3-imino-1H-inden-2-one
CID 142098046
10H-phenanthren-9-one;phosphoryl trichloride
CID 123741293
9H-fluorene;sulfane;hydrate
CID 159057499
2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile
CID 44669364
2,9-dihydro-1H-cyclopenta[b]fluoren-3-one
CID 86042158

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile?
The IUPAC name of 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile (CID 135563830) is 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile is N#CC(C#N)=C1C(=O)Cc2ccccc21.
What is the InChIKey of 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile?
The InChIKey is HYILHXMQXJMIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O/c13-6-9(7-14)12-10-4-2-1-3-8(10)5-11(12)15/h1-4H,5H2.
What are the key properties of 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile?
2-(2-oxo-3H-inden-1-ylidene)propanedinitrile has a molecular weight of 194.19 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3H-inden-1-ylidene)propanedinitrile is sourced from PubChem (CID 135563830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).