acetic acid;1-cyanoprop-2-enyl acetate

C8H11NO4 — CID 175153235

IUPACacetic acid;1-cyanoprop-2-enyl acetate
SMILESC=CC(C#N)OC(C)=O.CC(=O)O
InChIInChI=1S/C6H7NO2.C2H4O2/c1-3-6(4-7)9-5(2)8;1-2(3)4/h3,6H,1H2,2H3;1H3,(H,3,4)
InChIKeyLCAIVRBMBIXRFU-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.72
Rot. Bonds2

About acetic acid;1-cyanoprop-2-enyl acetate

acetic acid;1-cyanoprop-2-enyl acetate (PubChem CID 175153235) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is acetic acid;1-cyanoprop-2-enyl acetate.

Molecular Properties

Compound Nameacetic acid;1-cyanoprop-2-enyl acetate
PubChem CID175153235
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameacetic acid;1-cyanoprop-2-enyl acetate
SMILESC=CC(C#N)OC(C)=O.CC(=O)O
InChIInChI=1S/C6H7NO2.C2H4O2/c1-3-6(4-7)9-5(2)8;1-2(3)4/h3,6H,1H2,2H3;1H3,(H,3,4)
InChIKeyLCAIVRBMBIXRFU-UHFFFAOYSA-N
XLogP0.72
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-cyanoprop-2-enyl acetate?
The IUPAC name of acetic acid;1-cyanoprop-2-enyl acetate (CID 175153235) is acetic acid;1-cyanoprop-2-enyl acetate.
What is the SMILES notation for acetic acid;1-cyanoprop-2-enyl acetate?
The canonical SMILES for acetic acid;1-cyanoprop-2-enyl acetate is C=CC(C#N)OC(C)=O.CC(=O)O.
What is the InChIKey of acetic acid;1-cyanoprop-2-enyl acetate?
The InChIKey is LCAIVRBMBIXRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2.C2H4O2/c1-3-6(4-7)9-5(2)8;1-2(3)4/h3,6H,1H2,2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-cyanoprop-2-enyl acetate?
acetic acid;1-cyanoprop-2-enyl acetate has a molecular weight of 185.18 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-cyanoprop-2-enyl acetate is sourced from PubChem (CID 175153235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).