4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid

C8H10N2O2 — CID 175594227

IUPAC4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid
SMILESCC1CC(=CC#N)CN1C(=O)O
InChIInChI=1S/C8H10N2O2/c1-6-4-7(2-3-9)5-10(6)8(11)12/h2,6H,4-5H2,1H3,(H,11,12)
InChIKeyQSZZXTGTFDMZSO-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.21
Rot. Bonds

About 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid

4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 175594227) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID175594227
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid
SMILESCC1CC(=CC#N)CN1C(=O)O
InChIInChI=1S/C8H10N2O2/c1-6-4-7(2-3-9)5-10(6)8(11)12/h2,6H,4-5H2,1H3,(H,11,12)
InChIKeyQSZZXTGTFDMZSO-UHFFFAOYSA-N
XLogP1.21
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid (CID 175594227) is 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid is CC1CC(=CC#N)CN1C(=O)O.
What is the InChIKey of 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is QSZZXTGTFDMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6-4-7(2-3-9)5-10(6)8(11)12/h2,6H,4-5H2,1H3,(H,11,12).
What are the key properties of 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid?
4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 166.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175594227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).