2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane

C11H23NO2 — CID 143104908

IUPAC2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane
SMILESCC(C)(C)OCCN=C=O.CC(C)C
InChIInChI=1S/C7H13NO2.C4H10/c1-7(2,3)10-5-4-8-6-9;1-4(2)3/h4-5H2,1-3H3;4H,1-3H3
InChIKeyQVNNFFASCWCTOC-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.80
Rot. Bonds3

About 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane

2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane (PubChem CID 143104908) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane.

Molecular Properties

Compound Name2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane
PubChem CID143104908
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane
SMILESCC(C)(C)OCCN=C=O.CC(C)C
InChIInChI=1S/C7H13NO2.C4H10/c1-7(2,3)10-5-4-8-6-9;1-4(2)3/h4-5H2,1-3H3;4H,1-3H3
InChIKeyQVNNFFASCWCTOC-UHFFFAOYSA-N
XLogP2.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane?
The IUPAC name of 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane (CID 143104908) is 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane.
What is the SMILES notation for 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane?
The canonical SMILES for 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane is CC(C)(C)OCCN=C=O.CC(C)C.
What is the InChIKey of 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane?
The InChIKey is QVNNFFASCWCTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C4H10/c1-7(2,3)10-5-4-8-6-9;1-4(2)3/h4-5H2,1-3H3;4H,1-3H3.
What are the key properties of 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane?
2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane has a molecular weight of 201.31 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethoxy)-2-methylpropane;2-methylpropane is sourced from PubChem (CID 143104908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).