(1-isocyano-2-methylpropan-2-yl) acetate

C7H11NO2 — CID 20673251

IUPAC(1-isocyano-2-methylpropan-2-yl) acetate
SMILES[C-]#[N+]CC(C)(C)OC(C)=O
InChIInChI=1S/C7H11NO2/c1-6(9)10-7(2,3)5-8-4/h5H2,1-3H3
InChIKeyBIUROEQYAZNFMX-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.25
Rot. Bonds2

About (1-isocyano-2-methylpropan-2-yl) acetate

(1-isocyano-2-methylpropan-2-yl) acetate (PubChem CID 20673251) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (1-isocyano-2-methylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1-isocyano-2-methylpropan-2-yl) acetate
PubChem CID20673251
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(1-isocyano-2-methylpropan-2-yl) acetate
SMILES[C-]#[N+]CC(C)(C)OC(C)=O
InChIInChI=1S/C7H11NO2/c1-6(9)10-7(2,3)5-8-4/h5H2,1-3H3
InChIKeyBIUROEQYAZNFMX-UHFFFAOYSA-N
XLogP1.25
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.25
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 (1-isocyano-2-methylpropan-2-yl) acetate?
The IUPAC name of (1-isocyano-2-methylpropan-2-yl) acetate (CID 20673251) is (1-isocyano-2-methylpropan-2-yl) acetate.
What is the SMILES notation for (1-isocyano-2-methylpropan-2-yl) acetate?
The canonical SMILES for (1-isocyano-2-methylpropan-2-yl) acetate is [C-]#[N+]CC(C)(C)OC(C)=O.
What is the InChIKey of (1-isocyano-2-methylpropan-2-yl) acetate?
The InChIKey is BIUROEQYAZNFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-6(9)10-7(2,3)5-8-4/h5H2,1-3H3.
What are the key properties of (1-isocyano-2-methylpropan-2-yl) acetate?
(1-isocyano-2-methylpropan-2-yl) acetate has a molecular weight of 141.17 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyano-2-methylpropan-2-yl) acetate is sourced from PubChem (CID 20673251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).