ethyl 3-isocyanopropanoate

C6H9NO2 — CID 2758857

IUPACethyl 3-isocyanopropanoate
SMILES[C-]#[N+]CCC(=O)OCC
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)4-5-7-2/h3-5H2,1H3
InChIKeyOWGWPQZQJKIGCB-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.86
Rot. Bonds3

About ethyl 3-isocyanopropanoate

ethyl 3-isocyanopropanoate (PubChem CID 2758857) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is ethyl 3-isocyanopropanoate.

Molecular Properties

Compound Nameethyl 3-isocyanopropanoate
PubChem CID2758857
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Nameethyl 3-isocyanopropanoate
SMILES[C-]#[N+]CCC(=O)OCC
InChIInChI=1S/C6H9NO2/c1-3-9-6(8)4-5-7-2/h3-5H2,1H3
InChIKeyOWGWPQZQJKIGCB-UHFFFAOYSA-N
XLogP0.86
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 ethyl 3-isocyanopropanoate?
The IUPAC name of ethyl 3-isocyanopropanoate (CID 2758857) is ethyl 3-isocyanopropanoate.
What is the SMILES notation for ethyl 3-isocyanopropanoate?
The canonical SMILES for ethyl 3-isocyanopropanoate is [C-]#[N+]CCC(=O)OCC.
What is the InChIKey of ethyl 3-isocyanopropanoate?
The InChIKey is OWGWPQZQJKIGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-3-9-6(8)4-5-7-2/h3-5H2,1H3.
What are the key properties of ethyl 3-isocyanopropanoate?
ethyl 3-isocyanopropanoate has a molecular weight of 127.14 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanopropanoate is sourced from PubChem (CID 2758857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).