7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile

C9H7NO2 — CID 155348308

IUPAC7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile
SMILESN#CC12CC3CC34C(OC1=O)C24
InChIInChI=1S/C9H7NO2/c10-3-8-1-4-2-9(4)5(8)6(9)12-7(8)11/h4-6H,1-2H2
InChIKeySMKMGIQJNCRTLY-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.46
Rot. Bonds

About 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile

7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile (PubChem CID 155348308) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile.

Molecular Properties

Compound Name7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile
PubChem CID155348308
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile
SMILESN#CC12CC3CC34C(OC1=O)C24
InChIInChI=1S/C9H7NO2/c10-3-8-1-4-2-9(4)5(8)6(9)12-7(8)11/h4-6H,1-2H2
InChIKeySMKMGIQJNCRTLY-UHFFFAOYSA-N
XLogP0.46
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile?
The IUPAC name of 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile (CID 155348308) is 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile.
What is the SMILES notation for 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile?
The canonical SMILES for 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile is N#CC12CC3CC34C(OC1=O)C24.
What is the InChIKey of 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile?
The InChIKey is SMKMGIQJNCRTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c10-3-8-1-4-2-9(4)5(8)6(9)12-7(8)11/h4-6H,1-2H2.
What are the key properties of 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile?
7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile has a molecular weight of 161.16 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-8-oxatetracyclo[4.3.0.02,4.02,9]nonane-6-carbonitrile is sourced from PubChem (CID 155348308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).