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

C7H7NO3 — CID 174579346

IUPAC1,3-dioxol-2-one;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.O=c1occo1
InChIInChI=1S/C4H5N.C3H2O3/c1-4(2)3-5;4-3-5-1-2-6-3/h1H2,2H3;1-2H
InChIKeyKCCQDGCDGCEJIT-UHFFFAOYSA-N
MW153.14 g/mol
LogP1.32
Rot. Bonds

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

1,3-dioxol-2-one;2-methylprop-2-enenitrile (PubChem CID 174579346) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 1,3-dioxol-2-one;2-methylprop-2-enenitrile.

Molecular Properties

Compound Name1,3-dioxol-2-one;2-methylprop-2-enenitrile
PubChem CID174579346
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name1,3-dioxol-2-one;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.O=c1occo1
InChIInChI=1S/C4H5N.C3H2O3/c1-4(2)3-5;4-3-5-1-2-6-3/h1H2,2H3;1-2H
InChIKeyKCCQDGCDGCEJIT-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 1,3-dioxol-2-one;2-methylprop-2-enenitrile?
The IUPAC name of 1,3-dioxol-2-one;2-methylprop-2-enenitrile (CID 174579346) is 1,3-dioxol-2-one;2-methylprop-2-enenitrile.
What is the SMILES notation for 1,3-dioxol-2-one;2-methylprop-2-enenitrile?
The canonical SMILES for 1,3-dioxol-2-one;2-methylprop-2-enenitrile is C=C(C)C#N.O=c1occo1.
What is the InChIKey of 1,3-dioxol-2-one;2-methylprop-2-enenitrile?
The InChIKey is KCCQDGCDGCEJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.C3H2O3/c1-4(2)3-5;4-3-5-1-2-6-3/h1H2,2H3;1-2H.
What are the key properties of 1,3-dioxol-2-one;2-methylprop-2-enenitrile?
1,3-dioxol-2-one;2-methylprop-2-enenitrile 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 1,3-dioxol-2-one;2-methylprop-2-enenitrile is sourced from PubChem (CID 174579346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).