2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one

C9H7NO — CID 67080138

IUPAC2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one
SMILESO=C1C=Cc2cccc(c2)N1
InChIInChI=1S/C9H7NO/c11-9-5-4-7-2-1-3-8(6-7)10-9/h1-6H,(H,10,11)
InChIKeySIVUBGNSJMLSQH-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.65
Rot. Bonds

About 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one

2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one (PubChem CID 67080138) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one.

Molecular Properties

Compound Name2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one
PubChem CID67080138
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one
SMILESO=C1C=Cc2cccc(c2)N1
InChIInChI=1S/C9H7NO/c11-9-5-4-7-2-1-3-8(6-7)10-9/h1-6H,(H,10,11)
InChIKeySIVUBGNSJMLSQH-UHFFFAOYSA-N
XLogP1.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one?
The IUPAC name of 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one (CID 67080138) is 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one.
What is the SMILES notation for 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one?
The canonical SMILES for 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one is O=C1C=Cc2cccc(c2)N1.
What is the InChIKey of 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one?
The InChIKey is SIVUBGNSJMLSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c11-9-5-4-7-2-1-3-8(6-7)10-9/h1-6H,(H,10,11).
What are the key properties of 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one?
2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one has a molecular weight of 145.16 g/mol, XLogP of 1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[4.3.1]deca-1(9),4,6(10),7-tetraen-3-one is sourced from PubChem (CID 67080138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).