acetonitrile;1,3-dioxolan-2-one

C5H7NO3 — CID 69295192

IUPACacetonitrile;1,3-dioxolan-2-one
SMILESCC#N.O=C1OCCO1
InChIInChI=1S/C3H4O3.C2H3N/c4-3-5-1-2-6-3;1-2-3/h1-2H2;1H3
InChIKeyGWEVXIXBRLXKBC-UHFFFAOYSA-N
MW129.12 g/mol
LogP0.68
Rot. Bonds

About acetonitrile;1,3-dioxolan-2-one

acetonitrile;1,3-dioxolan-2-one (PubChem CID 69295192) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is acetonitrile;1,3-dioxolan-2-one.

Molecular Properties

Compound Nameacetonitrile;1,3-dioxolan-2-one
PubChem CID69295192
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Nameacetonitrile;1,3-dioxolan-2-one
SMILESCC#N.O=C1OCCO1
InChIInChI=1S/C3H4O3.C2H3N/c4-3-5-1-2-6-3;1-2-3/h1-2H2;1H3
InChIKeyGWEVXIXBRLXKBC-UHFFFAOYSA-N
XLogP0.68
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1,3-dioxolan-2-one?
The IUPAC name of acetonitrile;1,3-dioxolan-2-one (CID 69295192) is acetonitrile;1,3-dioxolan-2-one.
What is the SMILES notation for acetonitrile;1,3-dioxolan-2-one?
The canonical SMILES for acetonitrile;1,3-dioxolan-2-one is CC#N.O=C1OCCO1.
What is the InChIKey of acetonitrile;1,3-dioxolan-2-one?
The InChIKey is GWEVXIXBRLXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3.C2H3N/c4-3-5-1-2-6-3;1-2-3/h1-2H2;1H3.
What are the key properties of acetonitrile;1,3-dioxolan-2-one?
acetonitrile;1,3-dioxolan-2-one has a molecular weight of 129.12 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1,3-dioxolan-2-one is sourced from PubChem (CID 69295192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).