propan-2-yl 2-isocyanoacetate

C6H9NO2 — CID 18953452

IUPACpropan-2-yl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC(C)C
InChIInChI=1S/C6H9NO2/c1-5(2)9-6(8)4-7-3/h5H,4H2,1-2H3
InChIKeyALNIEXDQXDKTMZ-UHFFFAOYSA-N
MW127.14 g/mol
LogP0.86
Rot. Bonds2

About propan-2-yl 2-isocyanoacetate

propan-2-yl 2-isocyanoacetate (PubChem CID 18953452) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is propan-2-yl 2-isocyanoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-isocyanoacetate
PubChem CID18953452
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Namepropan-2-yl 2-isocyanoacetate
SMILES[C-]#[N+]CC(=O)OC(C)C
InChIInChI=1S/C6H9NO2/c1-5(2)9-6(8)4-7-3/h5H,4H2,1-2H3
InChIKeyALNIEXDQXDKTMZ-UHFFFAOYSA-N
XLogP0.86
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 propan-2-yl 2-isocyanoacetate?
The IUPAC name of propan-2-yl 2-isocyanoacetate (CID 18953452) is propan-2-yl 2-isocyanoacetate.
What is the SMILES notation for propan-2-yl 2-isocyanoacetate?
The canonical SMILES for propan-2-yl 2-isocyanoacetate is [C-]#[N+]CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-isocyanoacetate?
The InChIKey is ALNIEXDQXDKTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c1-5(2)9-6(8)4-7-3/h5H,4H2,1-2H3.
What are the key properties of propan-2-yl 2-isocyanoacetate?
propan-2-yl 2-isocyanoacetate has a molecular weight of 127.14 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-isocyanoacetate is sourced from PubChem (CID 18953452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).