2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide

C8H11N3O — CID 947380

IUPAC2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide
SMILESCN1CCCC1=C(C#N)C(N)=O
InChIInChI=1S/C8H11N3O/c1-11-4-2-3-7(11)6(5-9)8(10)12/h2-4H2,1H3,(H2,10,12)
InChIKeyJXMZSBWXDXSQMU-UHFFFAOYSA-N
MW165.20 g/mol
LogP-0.03
Rot. Bonds1

About 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide

2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide (PubChem CID 947380) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide.

Molecular Properties

Compound Name2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide
PubChem CID947380
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide
SMILESCN1CCCC1=C(C#N)C(N)=O
InChIInChI=1S/C8H11N3O/c1-11-4-2-3-7(11)6(5-9)8(10)12/h2-4H2,1H3,(H2,10,12)
InChIKeyJXMZSBWXDXSQMU-UHFFFAOYSA-N
XLogP-0.03
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
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 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide?
The IUPAC name of 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide (CID 947380) is 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide.
What is the SMILES notation for 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide?
The canonical SMILES for 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide is CN1CCCC1=C(C#N)C(N)=O.
What is the InChIKey of 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide?
The InChIKey is JXMZSBWXDXSQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-11-4-2-3-7(11)6(5-9)8(10)12/h2-4H2,1H3,(H2,10,12).
What are the key properties of 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide?
2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide has a molecular weight of 165.20 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(1-methylpyrrolidin-2-ylidene)acetamide is sourced from PubChem (CID 947380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).