2-cyanopropyl acetate

C6H9NO2 — CID 86172500

IUPAC2-cyanopropyl acetate
SMILESCC(=O)OCC(C)C#N
InChIInChI=1S/C6H9NO2/c1-5(3-7)4-9-6(2)8/h5H,4H2,1-2H3
InChIKeyDXFLBWQIMIAMBU-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.71
Rot. Bonds2

About 2-cyanopropyl acetate

2-cyanopropyl acetate (PubChem CID 86172500) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-cyanopropyl acetate.

Molecular Properties

Compound Name2-cyanopropyl acetate
PubChem CID86172500
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-cyanopropyl acetate
SMILESCC(=O)OCC(C)C#N
InChIInChI=1S/C6H9NO2/c1-5(3-7)4-9-6(2)8/h5H,4H2,1-2H3
InChIKeyDXFLBWQIMIAMBU-UHFFFAOYSA-N
XLogP0.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyanopropyl propanoate
CID 126994397
2-methylpropyl acetate;hydrate
CID 86585368
(2-cyano-4-methylpentyl) acetate
CID 536906
2-cyanopropyl pentanoate
CID 86135005
2-hydroxypropyl acetate;mercury
CID 174858394
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239
2-chloropropyl acetate
CID 527885
[(2R,3R,4S)-2,3,4-triacetyloxy-4-cyanobutyl] acetate
CID 7037283
dichloromethane;2-methylpropyl acetate
CID 174845885
[(2S)-3-amino-2-methyl-3-oxopropyl] acetate
CID 11205829
2-methylbutyl acetate
CID 90958828

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropyl acetate?
The IUPAC name of 2-cyanopropyl acetate (CID 86172500) is 2-cyanopropyl acetate.
What is the SMILES notation for 2-cyanopropyl acetate?
The canonical SMILES for 2-cyanopropyl acetate is CC(=O)OCC(C)C#N.
What is the InChIKey of 2-cyanopropyl acetate?
The InChIKey is DXFLBWQIMIAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(3-7)4-9-6(2)8/h5H,4H2,1-2H3.
What are the key properties of 2-cyanopropyl acetate?
2-cyanopropyl acetate has a molecular weight of 127.14 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropyl acetate is sourced from PubChem (CID 86172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).