methyl 2-(3-cyanocyclobutylidene)acetate

C8H9NO2 — CID 155321008

IUPACmethyl 2-(3-cyanocyclobutylidene)acetate
SMILESCOC(=O)C=C1CC(C#N)C1
InChIInChI=1S/C8H9NO2/c1-11-8(10)4-6-2-7(3-6)5-9/h4,7H,2-3H2,1H3/b6-4-
InChIKeyXUOUAFVWRYBEHJ-XQRVVYSFSA-N
MW151.16 g/mol
LogP1.02
Rot. Bonds1

About methyl 2-(3-cyanocyclobutylidene)acetate

methyl 2-(3-cyanocyclobutylidene)acetate (PubChem CID 155321008) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl 2-(3-cyanocyclobutylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-cyanocyclobutylidene)acetate
PubChem CID155321008
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl 2-(3-cyanocyclobutylidene)acetate
SMILESCOC(=O)C=C1CC(C#N)C1
InChIInChI=1S/C8H9NO2/c1-11-8(10)4-6-2-7(3-6)5-9/h4,7H,2-3H2,1H3/b6-4-
InChIKeyXUOUAFVWRYBEHJ-XQRVVYSFSA-N
XLogP1.02
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(cyanomethyl)cyclobutylidene]acetate
CID 155321153
methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
CID 171951556
methyl 2-(2-cyanocyclopentylidene)acetate
CID 70133524
methyl (2E)-2-(2-methylpiperidin-4-ylidene)acetate
CID 177162204
methyl 2-[3-[2-[methoxy(methyl)amino]-2-oxoethyl]cyclobutylidene]acetate
CID 88580510
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
tert-butyl 5-(2-methoxy-2-oxoethylidene)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 175435556
methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate
CID 91128965
methyl (2E)-2-(5-methyl-1-propan-2-ylpyrrolidin-3-ylidene)acetate
CID 83847795
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
methyl 2-(1,1-dioxothian-4-ylidene)acetate
CID 79025898
methyl (2Z)-2-(3-propan-2-ylcyclohexylidene)acetate
CID 107449473

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyanocyclobutylidene)acetate?
The IUPAC name of methyl 2-(3-cyanocyclobutylidene)acetate (CID 155321008) is methyl 2-(3-cyanocyclobutylidene)acetate.
What is the SMILES notation for methyl 2-(3-cyanocyclobutylidene)acetate?
The canonical SMILES for methyl 2-(3-cyanocyclobutylidene)acetate is COC(=O)C=C1CC(C#N)C1.
What is the InChIKey of methyl 2-(3-cyanocyclobutylidene)acetate?
The InChIKey is XUOUAFVWRYBEHJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)4-6-2-7(3-6)5-9/h4,7H,2-3H2,1H3/b6-4-.
What are the key properties of methyl 2-(3-cyanocyclobutylidene)acetate?
methyl 2-(3-cyanocyclobutylidene)acetate has a molecular weight of 151.16 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyanocyclobutylidene)acetate is sourced from PubChem (CID 155321008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).