ethyl 2-isocyanato-3-methylbutanoate

C8H13NO3 — CID 2759395

IUPACethyl 2-isocyanato-3-methylbutanoate
SMILESCCOC(=O)C(N=C=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3
InChIKeyLXPOIQVGVGYFJA-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.91
Rot. Bonds4

About ethyl 2-isocyanato-3-methylbutanoate

ethyl 2-isocyanato-3-methylbutanoate (PubChem CID 2759395) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-isocyanato-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-isocyanato-3-methylbutanoate
PubChem CID2759395
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-isocyanato-3-methylbutanoate
SMILESCCOC(=O)C(N=C=O)C(C)C
InChIInChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3
InChIKeyLXPOIQVGVGYFJA-UHFFFAOYSA-N
XLogP0.91
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.91
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 ethyl 2-isocyanato-3-methylbutanoate?
The IUPAC name of ethyl 2-isocyanato-3-methylbutanoate (CID 2759395) is ethyl 2-isocyanato-3-methylbutanoate.
What is the SMILES notation for ethyl 2-isocyanato-3-methylbutanoate?
The canonical SMILES for ethyl 2-isocyanato-3-methylbutanoate is CCOC(=O)C(N=C=O)C(C)C.
What is the InChIKey of ethyl 2-isocyanato-3-methylbutanoate?
The InChIKey is LXPOIQVGVGYFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-12-8(11)7(6(2)3)9-5-10/h6-7H,4H2,1-3H3.
What are the key properties of ethyl 2-isocyanato-3-methylbutanoate?
ethyl 2-isocyanato-3-methylbutanoate has a molecular weight of 171.20 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isocyanato-3-methylbutanoate is sourced from PubChem (CID 2759395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).