4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane

C13H15NO3 — CID 117338027

IUPAC4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(c2cccc(CN=C=O)c2)O1
InChIInChI=1S/C13H15NO3/c1-13(2)16-8-12(17-13)11-5-3-4-10(6-11)7-14-9-15/h3-6,12H,7-8H2,1-2H3
InChIKeySJLMIMDUWJFISV-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.35
Rot. Bonds3

About 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane

4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 117338027) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID117338027
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(c2cccc(CN=C=O)c2)O1
InChIInChI=1S/C13H15NO3/c1-13(2)16-8-12(17-13)11-5-3-4-10(6-11)7-14-9-15/h3-6,12H,7-8H2,1-2H3
InChIKeySJLMIMDUWJFISV-UHFFFAOYSA-N
XLogP2.35
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane (CID 117338027) is 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(c2cccc(CN=C=O)c2)O1.
What is the InChIKey of 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is SJLMIMDUWJFISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)16-8-12(17-13)11-5-3-4-10(6-11)7-14-9-15/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane?
4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 233.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 117338027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).