methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate

C15H11NO4 — CID 617085

IUPACmethyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
SMILESCOC(=O)C(C#N)C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4/c1-8-12(11(7-16)15(19)20-2)14(18)10-6-4-3-5-9(10)13(8)17/h3-6,11H,1-2H3
InChIKeyZSOZRKMUQVMPED-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.69
Rot. Bonds2

About methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate

methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate (PubChem CID 617085) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
PubChem CID617085
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Namemethyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate
SMILESCOC(=O)C(C#N)C1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H11NO4/c1-8-12(11(7-16)15(19)20-2)14(18)10-6-4-3-5-9(10)13(8)17/h3-6,11H,1-2H3
InChIKeyZSOZRKMUQVMPED-UHFFFAOYSA-N
XLogP1.69
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
CID 915183
4-cyano-4-(3-methyl-1,4-dioxonaphthalen-2-yl)butanoic acid
CID 611226
methyl (2S)-2-(2-bromophenyl)-2-cyanoacetate
CID 97049195
methyl 2-methyl-3-oxoindene-1-carboxylate
CID 608758
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl 2-(3-bromophenyl)-2-cyanoacetate
CID 79017218
tert-butyl N-[2-(3-methyl-1,4-dioxonaphthalen-2-yl)propyl]carbamate
CID 71479951
methyl 2-cyano-2-(4-methoxy-3-methylphenyl)acetate
CID 82114134
methyl (2R)-2-cyano-3-oxo-3-phenylpropanoate
CID 98050501
methyl 2-cyano-2-(2-cyano-3-fluorophenyl)acetate
CID 146625013
2-(3-methyl-1,4-dioxonaphthalen-2-yl)propanal
CID 165352783
methyl 2-cyano-2-(3,5-dimethoxyphenyl)acetate
CID 121013498

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate (CID 617085) is methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate is COC(=O)C(C#N)C1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
The InChIKey is ZSOZRKMUQVMPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-8-12(11(7-16)15(19)20-2)14(18)10-6-4-3-5-9(10)13(8)17/h3-6,11H,1-2H3.
What are the key properties of methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate?
methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate has a molecular weight of 269.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetate is sourced from PubChem (CID 617085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).