methyl 3-isocyanatopropanoate

C5H7NO3 — CID 2769480

IUPACmethyl 3-isocyanatopropanoate
SMILESCOC(=O)CCN=C=O
InChIInChI=1S/C5H7NO3/c1-9-5(8)2-3-6-4-7/h2-3H2,1H3
InChIKeyQLTHBWIACSBXPR-UHFFFAOYSA-N
MW129.12 g/mol
LogP-0.11
Rot. Bonds3

About methyl 3-isocyanatopropanoate

methyl 3-isocyanatopropanoate (PubChem CID 2769480) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is methyl 3-isocyanatopropanoate.

Molecular Properties

Compound Namemethyl 3-isocyanatopropanoate
PubChem CID2769480
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Namemethyl 3-isocyanatopropanoate
SMILESCOC(=O)CCN=C=O
InChIInChI=1S/C5H7NO3/c1-9-5(8)2-3-6-4-7/h2-3H2,1H3
InChIKeyQLTHBWIACSBXPR-UHFFFAOYSA-N
XLogP-0.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanatopropanoate?
The IUPAC name of methyl 3-isocyanatopropanoate (CID 2769480) is methyl 3-isocyanatopropanoate.
What is the SMILES notation for methyl 3-isocyanatopropanoate?
The canonical SMILES for methyl 3-isocyanatopropanoate is COC(=O)CCN=C=O.
What is the InChIKey of methyl 3-isocyanatopropanoate?
The InChIKey is QLTHBWIACSBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-9-5(8)2-3-6-4-7/h2-3H2,1H3.
What are the key properties of methyl 3-isocyanatopropanoate?
methyl 3-isocyanatopropanoate has a molecular weight of 129.12 g/mol, XLogP of -0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanatopropanoate is sourced from PubChem (CID 2769480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).