2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile

C7H5NO4 — CID 159396493

IUPAC2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile
SMILESN#CC1C(=O)OC2OC(=O)CC21
InChIInChI=1S/C7H5NO4/c8-2-4-3-1-5(9)11-7(3)12-6(4)10/h3-4,7H,1H2
InChIKeyLMUCVNWRLXWORC-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.43
Rot. Bonds

About 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile

2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile (PubChem CID 159396493) has the molecular formula C7H5NO4 and a molecular weight of 167.12 g/mol. Its IUPAC name is 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile.

Molecular Properties

Compound Name2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile
PubChem CID159396493
Molecular FormulaC7H5NO4
Molecular Weight167.12 g/mol
Exact Mass167.02
IUPAC Name2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile
SMILESN#CC1C(=O)OC2OC(=O)CC21
InChIInChI=1S/C7H5NO4/c8-2-4-3-1-5(9)11-7(3)12-6(4)10/h3-4,7H,1H2
InChIKeyLMUCVNWRLXWORC-UHFFFAOYSA-N
XLogP-0.43
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile?
The IUPAC name of 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile (CID 159396493) is 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile.
What is the SMILES notation for 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile?
The canonical SMILES for 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile is N#CC1C(=O)OC2OC(=O)CC21.
What is the InChIKey of 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile?
The InChIKey is LMUCVNWRLXWORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4/c8-2-4-3-1-5(9)11-7(3)12-6(4)10/h3-4,7H,1H2.
What are the key properties of 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile?
2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile has a molecular weight of 167.12 g/mol, XLogP of -0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-3,3a,4,6a-tetrahydrofuro[2,3-b]furan-4-carbonitrile is sourced from PubChem (CID 159396493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).