4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile

C9H10N2O2 — CID 168983261

IUPAC4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile
SMILESC=CC(=O)N1CC(C#N)C(C=O)C1
InChIInChI=1S/C9H10N2O2/c1-2-9(13)11-4-7(3-10)8(5-11)6-12/h2,6-8H,1,4-5H2
InChIKeyDRFBNCPPXJDANH-UHFFFAOYSA-N
MW178.19 g/mol
LogP-0.03
Rot. Bonds2

About 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile

4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile (PubChem CID 168983261) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile
PubChem CID168983261
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile
SMILESC=CC(=O)N1CC(C#N)C(C=O)C1
InChIInChI=1S/C9H10N2O2/c1-2-9(13)11-4-7(3-10)8(5-11)6-12/h2,6-8H,1,4-5H2
InChIKeyDRFBNCPPXJDANH-UHFFFAOYSA-N
XLogP-0.03
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?
The IUPAC name of 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile (CID 168983261) is 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile.
What is the SMILES notation for 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?
The canonical SMILES for 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile is C=CC(=O)N1CC(C#N)C(C=O)C1.
What is the InChIKey of 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?
The InChIKey is DRFBNCPPXJDANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-9(13)11-4-7(3-10)8(5-11)6-12/h2,6-8H,1,4-5H2.
What are the key properties of 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile?
4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile has a molecular weight of 178.19 g/mol, XLogP of -0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-prop-2-enoylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 168983261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).