2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile

C7H5NO6 — CID 146297141

IUPAC2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile
SMILESN#CC1(C2COC(=O)O2)COC(=O)O1
InChIInChI=1S/C7H5NO6/c8-2-7(3-12-6(10)14-7)4-1-11-5(9)13-4/h4H,1,3H2
InChIKeyQXSFVLXCCICSDX-UHFFFAOYSA-N
MW199.12 g/mol
LogP-0.05
Rot. Bonds1

About 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile

2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile (PubChem CID 146297141) has the molecular formula C7H5NO6 and a molecular weight of 199.12 g/mol. Its IUPAC name is 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile
PubChem CID146297141
Molecular FormulaC7H5NO6
Molecular Weight199.12 g/mol
Exact Mass199.01
IUPAC Name2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile
SMILESN#CC1(C2COC(=O)O2)COC(=O)O1
InChIInChI=1S/C7H5NO6/c8-2-7(3-12-6(10)14-7)4-1-11-5(9)13-4/h4H,1,3H2
InChIKeyQXSFVLXCCICSDX-UHFFFAOYSA-N
XLogP-0.05
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,4-dibromo-1,3-dioxolan-2-one;4-fluoro-1,3-dioxolan-2-one
CID 67442671
4-(aminomethyl)-1,3-dioxolan-2-one
CID 22011126
4,4-ditert-butyl-1,3-dioxolan-2-one
CID 59942377
CID 172774171
CID 172774171
bis(4,4-dimethyl-1,3-dioxolan-2-one);4-methyl-1,3-dioxolan-2-one;heptakis(4,4,5,5-tetramethyl-1,3-dioxolan-2-one);tris(4,4,5-trimethyl-1,3-dioxolan-2-one)
CID 160568618
4,5-dihydroxy-1,3-dioxan-2-one
CID 139816851
4-propa-1,2-dienyl-1,3-dioxolan-2-one
CID 171396727
(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 139039836
(2-oxo-1,3-dioxolan-4-yl) hypofluorite
CID 118636639
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
4-(bromomethyl)-1,3-dioxolan-2-one
CID 13226941
(4R)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 11819074

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile?
The IUPAC name of 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile (CID 146297141) is 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile.
What is the SMILES notation for 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile?
The canonical SMILES for 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile is N#CC1(C2COC(=O)O2)COC(=O)O1.
What is the InChIKey of 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile?
The InChIKey is QXSFVLXCCICSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO6/c8-2-7(3-12-6(10)14-7)4-1-11-5(9)13-4/h4H,1,3H2.
What are the key properties of 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile?
2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile has a molecular weight of 199.12 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(2-oxo-1,3-dioxolan-4-yl)-1,3-dioxolane-4-carbonitrile is sourced from PubChem (CID 146297141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).