7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one

C22H26N2O5 — CID 88574768

IUPAC7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one
SMILESCCCCCCCCCCCc1cc2oc3cc(N=O)c(N=O)cc3c2c(=O)o1
InChIInChI=1S/C22H26N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-12-20-21(22(25)28-15)16-13-17(23-26)18(24-27)14-19(16)29-20/h12-14H,2-11H2,1H3
InChIKeyUCTBYCDQXQYYIO-UHFFFAOYSA-N
MW398.46 g/mol
LogP7.41
Rot. Bonds12

About 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one

7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one (PubChem CID 88574768) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one.

Molecular Properties

Compound Name7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one
PubChem CID88574768
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one
SMILESCCCCCCCCCCCc1cc2oc3cc(N=O)c(N=O)cc3c2c(=O)o1
InChIInChI=1S/C22H26N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-12-20-21(22(25)28-15)16-13-17(23-26)18(24-27)14-19(16)29-20/h12-14H,2-11H2,1H3
InChIKeyUCTBYCDQXQYYIO-UHFFFAOYSA-N
XLogP7.41
TPSA102.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one?
The IUPAC name of 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one (CID 88574768) is 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one.
What is the SMILES notation for 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one?
The canonical SMILES for 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one is CCCCCCCCCCCc1cc2oc3cc(N=O)c(N=O)cc3c2c(=O)o1.
What is the InChIKey of 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one?
The InChIKey is UCTBYCDQXQYYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-2-3-4-5-6-7-8-9-10-11-15-12-20-21(22(25)28-15)16-13-17(23-26)18(24-27)14-19(16)29-20/h12-14H,2-11H2,1H3.
What are the key properties of 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one?
7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one has a molecular weight of 398.46 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dinitroso-3-undecylpyrano[4,3-b][1]benzofuran-1-one is sourced from PubChem (CID 88574768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).