4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane

C7H11NO3 — CID 71331594

IUPAC4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CN=C=O)O1
InChIInChI=1S/C7H11NO3/c1-7(2)10-4-6(11-7)3-8-5-9/h6H,3-4H2,1-2H3
InChIKeyKCIFCIGZABQNCV-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.47
Rot. Bonds2

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

4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 71331594) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID71331594
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCC(CN=C=O)O1
InChIInChI=1S/C7H11NO3/c1-7(2)10-4-6(11-7)3-8-5-9/h6H,3-4H2,1-2H3
InChIKeyKCIFCIGZABQNCV-UHFFFAOYSA-N
XLogP0.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.47
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-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane (CID 71331594) is 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane is CC1(C)OCC(CN=C=O)O1.
What is the InChIKey of 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is KCIFCIGZABQNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-7(2)10-4-6(11-7)3-8-5-9/h6H,3-4H2,1-2H3.
What are the key properties of 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane?
4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 157.17 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 71331594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).