2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile

C14H9N3O — CID 3514476

IUPAC2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
SMILESC=CCN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C14H9N3O/c1-2-7-17-12-6-4-3-5-11(12)13(14(17)18)10(8-15)9-16/h2-6H,1,7H2
InChIKeyKEFLLDPPBXIQTQ-UHFFFAOYSA-N
MW235.25 g/mol
LogP2.02
Rot. Bonds2

About 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile

2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile (PubChem CID 3514476) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
PubChem CID3514476
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
SMILESC=CCN1C(=O)C(=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C14H9N3O/c1-2-7-17-12-6-4-3-5-11(12)13(14(17)18)10(8-15)9-16/h2-6H,1,7H2
InChIKeyKEFLLDPPBXIQTQ-UHFFFAOYSA-N
XLogP2.02
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 52.02
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]ethyl-diethylazanium
CID 7582591
2-[1-(naphthalen-2-ylmethyl)-2-oxoindol-3-ylidene]propanedinitrile
CID 1426026
tert-butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 138963147
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
2-[1-[(4-benzhydrylpiperazin-1-yl)methyl]-2-oxoindol-3-ylidene]propanedinitrile
CID 100817067
methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 174077132
(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
CID 835051
(2E)-2-cyano-2-[1-[(2,6-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]acetamide
CID 5291228
2-(1-ethyl-2-oxoindol-3-ylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 3916382
2-[2,3-bis(ethenyl)-4-oxonaphthalen-1-ylidene]propanedinitrile
CID 145410467
11-[3-(4-methylpiperazin-1-yl)propyl]-5-prop-2-enylbenzo[c][1,5]benzodiazocine-6,12-dione
CID 170859570

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile?
The IUPAC name of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile (CID 3514476) is 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile is C=CCN1C(=O)C(=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile?
The InChIKey is KEFLLDPPBXIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c1-2-7-17-12-6-4-3-5-11(12)13(14(17)18)10(8-15)9-16/h2-6H,1,7H2.
What are the key properties of 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile?
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile has a molecular weight of 235.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile is sourced from PubChem (CID 3514476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).