methyl 2-isocyanopropanoate

C5H7NO2 — CID 2734780

IUPACmethyl 2-isocyanopropanoate
SMILES[C-]#[N+]C(C)C(=O)OC
InChIInChI=1S/C5H7NO2/c1-4(6-2)5(7)8-3/h4H,1,3H3
InChIKeyUFGJMIRODOAASM-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.47
Rot. Bonds1

About methyl 2-isocyanopropanoate

methyl 2-isocyanopropanoate (PubChem CID 2734780) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is methyl 2-isocyanopropanoate.

Molecular Properties

Compound Namemethyl 2-isocyanopropanoate
PubChem CID2734780
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Namemethyl 2-isocyanopropanoate
SMILES[C-]#[N+]C(C)C(=O)OC
InChIInChI=1S/C5H7NO2/c1-4(6-2)5(7)8-3/h4H,1,3H3
InChIKeyUFGJMIRODOAASM-UHFFFAOYSA-N
XLogP0.47
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.47
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 methyl 2-isocyanopropanoate?
The IUPAC name of methyl 2-isocyanopropanoate (CID 2734780) is methyl 2-isocyanopropanoate.
What is the SMILES notation for methyl 2-isocyanopropanoate?
The canonical SMILES for methyl 2-isocyanopropanoate is [C-]#[N+]C(C)C(=O)OC.
What is the InChIKey of methyl 2-isocyanopropanoate?
The InChIKey is UFGJMIRODOAASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c1-4(6-2)5(7)8-3/h4H,1,3H3.
What are the key properties of methyl 2-isocyanopropanoate?
methyl 2-isocyanopropanoate has a molecular weight of 113.12 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanopropanoate is sourced from PubChem (CID 2734780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).