2-cyanobutyl prop-2-enoate

C8H11NO2 — CID 54550688

IUPAC2-cyanobutyl prop-2-enoate
SMILESC=CC(=O)OCC(C#N)CC
InChIInChI=1S/C8H11NO2/c1-3-7(5-9)6-11-8(10)4-2/h4,7H,2-3,6H2,1H3
InChIKeyZJRNCEKWHRVUMN-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.27
Rot. Bonds4

About 2-cyanobutyl prop-2-enoate

2-cyanobutyl prop-2-enoate (PubChem CID 54550688) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-cyanobutyl prop-2-enoate.

Molecular Properties

Compound Name2-cyanobutyl prop-2-enoate
PubChem CID54550688
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-cyanobutyl prop-2-enoate
SMILESC=CC(=O)OCC(C#N)CC
InChIInChI=1S/C8H11NO2/c1-3-7(5-9)6-11-8(10)4-2/h4,7H,2-3,6H2,1H3
InChIKeyZJRNCEKWHRVUMN-UHFFFAOYSA-N
XLogP1.27
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyanobutyl prop-2-enoate?
The IUPAC name of 2-cyanobutyl prop-2-enoate (CID 54550688) is 2-cyanobutyl prop-2-enoate.
What is the SMILES notation for 2-cyanobutyl prop-2-enoate?
The canonical SMILES for 2-cyanobutyl prop-2-enoate is C=CC(=O)OCC(C#N)CC.
What is the InChIKey of 2-cyanobutyl prop-2-enoate?
The InChIKey is ZJRNCEKWHRVUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-3-7(5-9)6-11-8(10)4-2/h4,7H,2-3,6H2,1H3.
What are the key properties of 2-cyanobutyl prop-2-enoate?
2-cyanobutyl prop-2-enoate has a molecular weight of 153.18 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanobutyl prop-2-enoate is sourced from PubChem (CID 54550688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).