5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile

C10H13NO3 — CID 171483596

IUPAC5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile
SMILESCC1(C)OC=C(CCC(=O)CC#N)O1
InChIInChI=1S/C10H13NO3/c1-10(2)13-7-9(14-10)4-3-8(12)5-6-11/h7H,3-5H2,1-2H3
InChIKeyXYEMITMMEXIUSA-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.87
Rot. Bonds4

About 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile

5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile (PubChem CID 171483596) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile
PubChem CID171483596
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile
SMILESCC1(C)OC=C(CCC(=O)CC#N)O1
InChIInChI=1S/C10H13NO3/c1-10(2)13-7-9(14-10)4-3-8(12)5-6-11/h7H,3-5H2,1-2H3
InChIKeyXYEMITMMEXIUSA-UHFFFAOYSA-N
XLogP1.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile (CID 171483596) is 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile is CC1(C)OC=C(CCC(=O)CC#N)O1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile?
The InChIKey is XYEMITMMEXIUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2)13-7-9(14-10)4-3-8(12)5-6-11/h7H,3-5H2,1-2H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile?
5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile has a molecular weight of 195.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethyl-1,3-dioxol-4-yl)-3-oxopentanenitrile is sourced from PubChem (CID 171483596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).