3-formyl-2-methylidenebut-3-enenitrile

C6H5NO — CID 174326987

IUPAC3-formyl-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)C(=C)C=O
InChIInChI=1S/C6H5NO/c1-5(3-7)6(2)4-8/h4H,1-2H2
InChIKeyJPZUJAWKPQBLIM-UHFFFAOYSA-N
MW107.11 g/mol
LogP0.82
Rot. Bonds2

About 3-formyl-2-methylidenebut-3-enenitrile

3-formyl-2-methylidenebut-3-enenitrile (PubChem CID 174326987) has the molecular formula C6H5NO and a molecular weight of 107.11 g/mol. Its IUPAC name is 3-formyl-2-methylidenebut-3-enenitrile.

Molecular Properties

Compound Name3-formyl-2-methylidenebut-3-enenitrile
PubChem CID174326987
Molecular FormulaC6H5NO
Molecular Weight107.11 g/mol
Exact Mass107.04
IUPAC Name3-formyl-2-methylidenebut-3-enenitrile
SMILESC=C(C#N)C(=C)C=O
InChIInChI=1S/C6H5NO/c1-5(3-7)6(2)4-8/h4H,1-2H2
InChIKeyJPZUJAWKPQBLIM-UHFFFAOYSA-N
XLogP0.82
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.11
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2-methylidenebut-3-enenitrile?
The IUPAC name of 3-formyl-2-methylidenebut-3-enenitrile (CID 174326987) is 3-formyl-2-methylidenebut-3-enenitrile.
What is the SMILES notation for 3-formyl-2-methylidenebut-3-enenitrile?
The canonical SMILES for 3-formyl-2-methylidenebut-3-enenitrile is C=C(C#N)C(=C)C=O.
What is the InChIKey of 3-formyl-2-methylidenebut-3-enenitrile?
The InChIKey is JPZUJAWKPQBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO/c1-5(3-7)6(2)4-8/h4H,1-2H2.
What are the key properties of 3-formyl-2-methylidenebut-3-enenitrile?
3-formyl-2-methylidenebut-3-enenitrile has a molecular weight of 107.11 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2-methylidenebut-3-enenitrile is sourced from PubChem (CID 174326987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).