2-(2-isocyanatoethylperoxy)-2-methylpropane

C7H13NO3 — CID 175065890

IUPAC2-(2-isocyanatoethylperoxy)-2-methylpropane
SMILESCC(C)(C)OOCCN=C=O
InChIInChI=1S/C7H13NO3/c1-7(2,3)11-10-5-4-8-6-9/h4-5H2,1-3H3
InChIKeyPCSNULZHVJVCMJ-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.07
Rot. Bonds4

About 2-(2-isocyanatoethylperoxy)-2-methylpropane

2-(2-isocyanatoethylperoxy)-2-methylpropane (PubChem CID 175065890) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(2-isocyanatoethylperoxy)-2-methylpropane.

Molecular Properties

Compound Name2-(2-isocyanatoethylperoxy)-2-methylpropane
PubChem CID175065890
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(2-isocyanatoethylperoxy)-2-methylpropane
SMILESCC(C)(C)OOCCN=C=O
InChIInChI=1S/C7H13NO3/c1-7(2,3)11-10-5-4-8-6-9/h4-5H2,1-3H3
InChIKeyPCSNULZHVJVCMJ-UHFFFAOYSA-N
XLogP1.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethylperoxy)-2-methylpropane?
The IUPAC name of 2-(2-isocyanatoethylperoxy)-2-methylpropane (CID 175065890) is 2-(2-isocyanatoethylperoxy)-2-methylpropane.
What is the SMILES notation for 2-(2-isocyanatoethylperoxy)-2-methylpropane?
The canonical SMILES for 2-(2-isocyanatoethylperoxy)-2-methylpropane is CC(C)(C)OOCCN=C=O.
What is the InChIKey of 2-(2-isocyanatoethylperoxy)-2-methylpropane?
The InChIKey is PCSNULZHVJVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,3)11-10-5-4-8-6-9/h4-5H2,1-3H3.
What are the key properties of 2-(2-isocyanatoethylperoxy)-2-methylpropane?
2-(2-isocyanatoethylperoxy)-2-methylpropane has a molecular weight of 159.18 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethylperoxy)-2-methylpropane is sourced from PubChem (CID 175065890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).