methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate

C16H16N2O3S — CID 4127806

IUPACmethyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate
SMILESCOC(=O)C(C#N)=C1C2CCC(C)C1C(=O)C(C#N)=C2SC
InChIInChI=1S/C16H16N2O3S/c1-8-4-5-9-13(10(6-17)16(20)21-2)12(8)14(19)11(7-18)15(9)22-3/h8-9,12H,4-5H2,1-3H3
InChIKeyVTNUUNLCRFINGS-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.37
Rot. Bonds2

About methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate

methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate (PubChem CID 4127806) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate
PubChem CID4127806
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Namemethyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate
SMILESCOC(=O)C(C#N)=C1C2CCC(C)C1C(=O)C(C#N)=C2SC
InChIInChI=1S/C16H16N2O3S/c1-8-4-5-9-13(10(6-17)16(20)21-2)12(8)14(19)11(7-18)15(9)22-3/h8-9,12H,4-5H2,1-3H3
InChIKeyVTNUUNLCRFINGS-UHFFFAOYSA-N
XLogP2.37
TPSA90.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate with MolForge

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Related Compounds

methyl (2E)-2-cyano-2-[(1S,5R,6R)-3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene]acetate
CID 51414173
methyl (2Z)-2-cyano-2-(4-methyl-1,3-dithiolan-2-ylidene)acetate
CID 143189077
methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 51682642
methyl 2-cyano-2-piperidin-4-ylideneacetate
CID 84657317
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
methyl (2Z)-2-cyano-2-pyrrolidin-2-ylideneacetate
CID 23260975
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
methyl (Z)-2-cyano-3-(cyclopropylamino)-3-methylsulfanylprop-2-enoate
CID 134112818
methyl 2-cyano-2-(1,3-thiazolidin-2-ylidene)acetate
CID 73202331
dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate
CID 14711595

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate?
The IUPAC name of methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate (CID 4127806) is methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate?
The canonical SMILES for methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate is COC(=O)C(C#N)=C1C2CCC(C)C1C(=O)C(C#N)=C2SC.
What is the InChIKey of methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate?
The InChIKey is VTNUUNLCRFINGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-8-4-5-9-13(10(6-17)16(20)21-2)12(8)14(19)11(7-18)15(9)22-3/h8-9,12H,4-5H2,1-3H3.
What are the key properties of methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate?
methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate has a molecular weight of 316.38 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(3-cyano-6-methyl-2-methylsulfanyl-4-oxo-9-bicyclo[3.3.1]non-2-enylidene)acetate is sourced from PubChem (CID 4127806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).