1-cyanoprop-1-en-2-yl acetate

C6H7NO2 — CID 71379266

IUPAC1-cyanoprop-1-en-2-yl acetate
SMILESCC(=O)OC(C)=CC#N
InChIInChI=1S/C6H7NO2/c1-5(3-4-7)9-6(2)8/h3H,1-2H3
InChIKeyGYVPBWMRQQBQJS-UHFFFAOYSA-N
MW125.13 g/mol
LogP0.98
Rot. Bonds1

About 1-cyanoprop-1-en-2-yl acetate

1-cyanoprop-1-en-2-yl acetate (PubChem CID 71379266) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 1-cyanoprop-1-en-2-yl acetate.

Molecular Properties

Compound Name1-cyanoprop-1-en-2-yl acetate
PubChem CID71379266
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name1-cyanoprop-1-en-2-yl acetate
SMILESCC(=O)OC(C)=CC#N
InChIInChI=1S/C6H7NO2/c1-5(3-4-7)9-6(2)8/h3H,1-2H3
InChIKeyGYVPBWMRQQBQJS-UHFFFAOYSA-N
XLogP0.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethenyl acetate;oxalonitrile
CID 174923759
[2-(acetyloxymethyl)-3-cyanoprop-2-enyl] acetate
CID 10976425
(E)-3,4-dimethylpent-2-enenitrile
CID 13096538
methyl (Z)-3-acetyloxybut-2-enoate
CID 6437326
4-methoxy-3-methylpent-2-enenitrile
CID 104865205
acetyl acetate;zinc;dihydrate
CID 174593639
acetonitrile;methyl acetate
CID 18363384
[(E)-1-methoxyprop-1-en-2-yl] acetate
CID 15038734
2-cyanoethyl (E)-3-acetyloxybut-2-enoate
CID 175675511
3-methylbut-2-enenitrile
CID 178069797
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
[(E)-pent-2-en-2-yl] acetate
CID 12958660

Frequently Asked Questions

What is the IUPAC name of 1-cyanoprop-1-en-2-yl acetate?
The IUPAC name of 1-cyanoprop-1-en-2-yl acetate (CID 71379266) is 1-cyanoprop-1-en-2-yl acetate.
What is the SMILES notation for 1-cyanoprop-1-en-2-yl acetate?
The canonical SMILES for 1-cyanoprop-1-en-2-yl acetate is CC(=O)OC(C)=CC#N.
What is the InChIKey of 1-cyanoprop-1-en-2-yl acetate?
The InChIKey is GYVPBWMRQQBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2/c1-5(3-4-7)9-6(2)8/h3H,1-2H3.
What are the key properties of 1-cyanoprop-1-en-2-yl acetate?
1-cyanoprop-1-en-2-yl acetate has a molecular weight of 125.13 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoprop-1-en-2-yl acetate is sourced from PubChem (CID 71379266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).