6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione

C9H7NO3 — CID 154365196

IUPAC6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
SMILESCOc1cc2ccc1c(=O)[nH]c2=O
InChIInChI=1S/C9H7NO3/c1-13-7-4-5-2-3-6(7)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12)
InChIKeyZJAYOUGMVRYWDN-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.33
Rot. Bonds1

About 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione

6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione (PubChem CID 154365196) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione.

Molecular Properties

Compound Name6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
PubChem CID154365196
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
SMILESCOc1cc2ccc1c(=O)[nH]c2=O
InChIInChI=1S/C9H7NO3/c1-13-7-4-5-2-3-6(7)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12)
InChIKeyZJAYOUGMVRYWDN-UHFFFAOYSA-N
XLogP0.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione?
The IUPAC name of 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione (CID 154365196) is 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione.
What is the SMILES notation for 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione?
The canonical SMILES for 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione is COc1cc2ccc1c(=O)[nH]c2=O.
What is the InChIKey of 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione?
The InChIKey is ZJAYOUGMVRYWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-7-4-5-2-3-6(7)9(12)10-8(5)11/h2-4H,1H3,(H,10,11,12).
What are the key properties of 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione?
6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione has a molecular weight of 177.16 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione is sourced from PubChem (CID 154365196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).