but-2-enenitrile;1,3-dioxol-2-one

C7H7NO3 — CID 174579341

IUPACbut-2-enenitrile;1,3-dioxol-2-one
SMILESCC=CC#N.O=c1occo1
InChIInChI=1S/C4H5N.C3H2O3/c1-2-3-4-5;4-3-5-1-2-6-3/h2-3H,1H3;1-2H
InChIKeyQKQBOVNPAAMTJS-UHFFFAOYSA-N
MW153.14 g/mol
LogP1.32
Rot. Bonds

About but-2-enenitrile;1,3-dioxol-2-one

but-2-enenitrile;1,3-dioxol-2-one (PubChem CID 174579341) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is but-2-enenitrile;1,3-dioxol-2-one.

Molecular Properties

Compound Namebut-2-enenitrile;1,3-dioxol-2-one
PubChem CID174579341
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Namebut-2-enenitrile;1,3-dioxol-2-one
SMILESCC=CC#N.O=c1occo1
InChIInChI=1S/C4H5N.C3H2O3/c1-2-3-4-5;4-3-5-1-2-6-3/h2-3H,1H3;1-2H
InChIKeyQKQBOVNPAAMTJS-UHFFFAOYSA-N
XLogP1.32
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enenitrile;1,3-dioxol-2-one?
The IUPAC name of but-2-enenitrile;1,3-dioxol-2-one (CID 174579341) is but-2-enenitrile;1,3-dioxol-2-one.
What is the SMILES notation for but-2-enenitrile;1,3-dioxol-2-one?
The canonical SMILES for but-2-enenitrile;1,3-dioxol-2-one is CC=CC#N.O=c1occo1.
What is the InChIKey of but-2-enenitrile;1,3-dioxol-2-one?
The InChIKey is QKQBOVNPAAMTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C3H2O3/c1-2-3-4-5;4-3-5-1-2-6-3/h2-3H,1H3;1-2H.
What are the key properties of but-2-enenitrile;1,3-dioxol-2-one?
but-2-enenitrile;1,3-dioxol-2-one has a molecular weight of 153.14 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enenitrile;1,3-dioxol-2-one is sourced from PubChem (CID 174579341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).