methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate

C10H11NO2 — CID 27234737

IUPACmethyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/C=C(C)CC1
InChIInChI=1S/C10H11NO2/c1-7-3-4-8(5-7)9(6-11)10(12)13-2/h5H,3-4H2,1-2H3/b9-8+
InChIKeyVAIWAGDJMYJKOG-CMDGGOBGSA-N
MW177.20 g/mol
LogP1.72
Rot. Bonds1

About methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate

methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate (PubChem CID 27234737) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
PubChem CID27234737
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Namemethyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
SMILESCOC(=O)/C(C#N)=C1/C=C(C)CC1
InChIInChI=1S/C10H11NO2/c1-7-3-4-8(5-7)9(6-11)10(12)13-2/h5H,3-4H2,1-2H3/b9-8+
InChIKeyVAIWAGDJMYJKOG-CMDGGOBGSA-N
XLogP1.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
The IUPAC name of methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate (CID 27234737) is methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate is COC(=O)/C(C#N)=C1/C=C(C)CC1.
What is the InChIKey of methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
The InChIKey is VAIWAGDJMYJKOG-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-3-4-8(5-7)9(6-11)10(12)13-2/h5H,3-4H2,1-2H3/b9-8+.
What are the key properties of methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate?
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate has a molecular weight of 177.20 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate is sourced from PubChem (CID 27234737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).