2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile

C8H10N2O3 — CID 130024021

IUPAC2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile
SMILESCC1(C)OC2C(=O)NC(C#N)C2O1
InChIInChI=1S/C8H10N2O3/c1-8(2)12-5-4(3-9)10-7(11)6(5)13-8/h4-6H,1-2H3,(H,10,11)
InChIKeyGTYHOSXGTFIVAQ-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.47
Rot. Bonds

About 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile

2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile (PubChem CID 130024021) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile
PubChem CID130024021
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile
SMILESCC1(C)OC2C(=O)NC(C#N)C2O1
InChIInChI=1S/C8H10N2O3/c1-8(2)12-5-4(3-9)10-7(11)6(5)13-8/h4-6H,1-2H3,(H,10,11)
InChIKeyGTYHOSXGTFIVAQ-UHFFFAOYSA-N
XLogP-0.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile?
The IUPAC name of 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile (CID 130024021) is 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile?
The canonical SMILES for 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile is CC1(C)OC2C(=O)NC(C#N)C2O1.
What is the InChIKey of 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile?
The InChIKey is GTYHOSXGTFIVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-8(2)12-5-4(3-9)10-7(11)6(5)13-8/h4-6H,1-2H3,(H,10,11).
What are the key properties of 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile?
2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile has a molecular weight of 182.18 g/mol, XLogP of -0.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-6-carbonitrile is sourced from PubChem (CID 130024021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).