methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate

C12H8N2O3 — CID 3821093

IUPACmethyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
SMILESCOC(=O)C(C#N)=C1C(=O)Nc2ccccc21
InChIInChI=1S/C12H8N2O3/c1-17-12(16)8(6-13)10-7-4-2-3-5-9(7)14-11(10)15/h2-5H,1H3,(H,14,15)
InChIKeyJGRPHENITJTVGB-UHFFFAOYSA-N
MW228.21 g/mol
LogP1.09
Rot. Bonds1

About methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate

methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate (PubChem CID 3821093) has the molecular formula C12H8N2O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
PubChem CID3821093
Molecular FormulaC12H8N2O3
Molecular Weight228.21 g/mol
Exact Mass228.05
IUPAC Namemethyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
SMILESCOC(=O)C(C#N)=C1C(=O)Nc2ccccc21
InChIInChI=1S/C12H8N2O3/c1-17-12(16)8(6-13)10-7-4-2-3-5-9(7)14-11(10)15/h2-5H,1H3,(H,14,15)
InChIKeyJGRPHENITJTVGB-UHFFFAOYSA-N
XLogP1.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate?
The IUPAC name of methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate (CID 3821093) is methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate.
What is the SMILES notation for methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate?
The canonical SMILES for methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate is COC(=O)C(C#N)=C1C(=O)Nc2ccccc21.
What is the InChIKey of methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate?
The InChIKey is JGRPHENITJTVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3/c1-17-12(16)8(6-13)10-7-4-2-3-5-9(7)14-11(10)15/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate?
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate has a molecular weight of 228.21 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate is sourced from PubChem (CID 3821093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).