5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile

C5H5NO3 — CID 68995393

IUPAC5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile
SMILESCC1OC(=O)OC1C#N
InChIInChI=1S/C5H5NO3/c1-3-4(2-6)9-5(7)8-3/h3-4H,1H3
InChIKeyXRBRSZZLYLBPDS-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.43
Rot. Bonds

About 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile

5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile (PubChem CID 68995393) has the molecular formula C5H5NO3 and a molecular weight of 127.10 g/mol. Its IUPAC name is 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile
PubChem CID68995393
Molecular FormulaC5H5NO3
Molecular Weight127.10 g/mol
Exact Mass127.03
IUPAC Name5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile
SMILESCC1OC(=O)OC1C#N
InChIInChI=1S/C5H5NO3/c1-3-4(2-6)9-5(7)8-3/h3-4H,1H3
InChIKeyXRBRSZZLYLBPDS-UHFFFAOYSA-N
XLogP0.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile?
The IUPAC name of 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile (CID 68995393) is 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile.
What is the SMILES notation for 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile?
The canonical SMILES for 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile is CC1OC(=O)OC1C#N.
What is the InChIKey of 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile?
The InChIKey is XRBRSZZLYLBPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3/c1-3-4(2-6)9-5(7)8-3/h3-4H,1H3.
What are the key properties of 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile?
5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile has a molecular weight of 127.10 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-1,3-dioxolane-4-carbonitrile is sourced from PubChem (CID 68995393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).