methyl 3-acetyloxy-2-isocyanopropanoate

C7H9NO4 — CID 2769495

IUPACmethyl 3-acetyloxy-2-isocyanopropanoate
SMILES[C-]#[N+]C(COC(C)=O)C(=O)OC
InChIInChI=1S/C7H9NO4/c1-5(9)12-4-6(8-2)7(10)11-3/h6H,4H2,1,3H3
InChIKeyXEXSMJXIZDSMGJ-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.01
Rot. Bonds3

About methyl 3-acetyloxy-2-isocyanopropanoate

methyl 3-acetyloxy-2-isocyanopropanoate (PubChem CID 2769495) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-isocyanopropanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-isocyanopropanoate
PubChem CID2769495
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl 3-acetyloxy-2-isocyanopropanoate
SMILES[C-]#[N+]C(COC(C)=O)C(=O)OC
InChIInChI=1S/C7H9NO4/c1-5(9)12-4-6(8-2)7(10)11-3/h6H,4H2,1,3H3
InChIKeyXEXSMJXIZDSMGJ-UHFFFAOYSA-N
XLogP0.01
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-acetyloxy-2-isocyanopropanoate?
The IUPAC name of methyl 3-acetyloxy-2-isocyanopropanoate (CID 2769495) is methyl 3-acetyloxy-2-isocyanopropanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-isocyanopropanoate?
The canonical SMILES for methyl 3-acetyloxy-2-isocyanopropanoate is [C-]#[N+]C(COC(C)=O)C(=O)OC.
What is the InChIKey of methyl 3-acetyloxy-2-isocyanopropanoate?
The InChIKey is XEXSMJXIZDSMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-5(9)12-4-6(8-2)7(10)11-3/h6H,4H2,1,3H3.
What are the key properties of methyl 3-acetyloxy-2-isocyanopropanoate?
methyl 3-acetyloxy-2-isocyanopropanoate has a molecular weight of 171.15 g/mol, XLogP of 0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-isocyanopropanoate is sourced from PubChem (CID 2769495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).