(3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid

C8H10N2O2 — CID 175197978

IUPAC(3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid
SMILESC/C(C#N)=C1/CCN(C(=O)O)C1
InChIInChI=1S/C8H10N2O2/c1-6(4-9)7-2-3-10(5-7)8(11)12/h2-3,5H2,1H3,(H,11,12)/b7-6+
InChIKeyYBSRDCZUHVCXOO-VOTSOKGWSA-N
MW166.18 g/mol
LogP1.21
Rot. Bonds

About (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid

(3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid (PubChem CID 175197978) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid
PubChem CID175197978
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name(3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid
SMILESC/C(C#N)=C1/CCN(C(=O)O)C1
InChIInChI=1S/C8H10N2O2/c1-6(4-9)7-2-3-10(5-7)8(11)12/h2-3,5H2,1H3,(H,11,12)/b7-6+
InChIKeyYBSRDCZUHVCXOO-VOTSOKGWSA-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 (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid (CID 175197978) is (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid is C/C(C#N)=C1/CCN(C(=O)O)C1.
What is the InChIKey of (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid?
The InChIKey is YBSRDCZUHVCXOO-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(4-9)7-2-3-10(5-7)8(11)12/h2-3,5H2,1H3,(H,11,12)/b7-6+.
What are the key properties of (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid?
(3E)-3-(1-cyanoethylidene)pyrrolidine-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 (3E)-3-(1-cyanoethylidene)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175197978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).