3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one

C13H13NO3 — CID 171744513

IUPAC3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one
SMILES[C-]#[N+]c1ccc(C(=O)CCC2OCCO2)cc1
InChIInChI=1S/C13H13NO3/c1-14-11-4-2-10(3-5-11)12(15)6-7-13-16-8-9-17-13/h2-5,13H,6-9H2
InChIKeyBOIJQROOJWUPOJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.57
Rot. Bonds4

About 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one

3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one (PubChem CID 171744513) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one
PubChem CID171744513
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one
SMILES[C-]#[N+]c1ccc(C(=O)CCC2OCCO2)cc1
InChIInChI=1S/C13H13NO3/c1-14-11-4-2-10(3-5-11)12(15)6-7-13-16-8-9-17-13/h2-5,13H,6-9H2
InChIKeyBOIJQROOJWUPOJ-UHFFFAOYSA-N
XLogP2.57
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one (CID 171744513) is 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one is [C-]#[N+]c1ccc(C(=O)CCC2OCCO2)cc1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one?
The InChIKey is BOIJQROOJWUPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-14-11-4-2-10(3-5-11)12(15)6-7-13-16-8-9-17-13/h2-5,13H,6-9H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one?
3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one has a molecular weight of 231.25 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one is sourced from PubChem (CID 171744513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).