2-isocyanopropyl acetate

C6H9NO2 — CID 537093

IUPAC2-isocyanopropyl acetate
SMILES[C-]#[N+]C(C)COC(C)=O
InChIInChI=1S/C6H9NO2/c1-5(7-3)4-9-6(2)8/h5H,4H2,1-2H3
InChIKeyQAIOJOQZIUEOPC-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.86
Rot. Bonds2

About 2-isocyanopropyl acetate

2-isocyanopropyl acetate (PubChem CID 537093) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 2-isocyanopropyl acetate.

Molecular Properties

Compound Name2-isocyanopropyl acetate
PubChem CID537093
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name2-isocyanopropyl acetate
SMILES[C-]#[N+]C(C)COC(C)=O
InChIInChI=1S/C6H9NO2/c1-5(7-3)4-9-6(2)8/h5H,4H2,1-2H3
InChIKeyQAIOJOQZIUEOPC-UHFFFAOYSA-N
XLogP0.86
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanopropyl acetate?
The IUPAC name of 2-isocyanopropyl acetate (CID 537093) is 2-isocyanopropyl acetate.
What is the SMILES notation for 2-isocyanopropyl acetate?
The canonical SMILES for 2-isocyanopropyl acetate is [C-]#[N+]C(C)COC(C)=O.
What is the InChIKey of 2-isocyanopropyl acetate?
The InChIKey is QAIOJOQZIUEOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(7-3)4-9-6(2)8/h5H,4H2,1-2H3.
What are the key properties of 2-isocyanopropyl acetate?
2-isocyanopropyl acetate has a molecular weight of 127.14 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanopropyl acetate is sourced from PubChem (CID 537093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).