7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one

C8H7NO — CID 13405592

IUPAC7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one
SMILESC=C1Cc2c1cc[nH]c2=O
InChIInChI=1S/C8H7NO/c1-5-4-7-6(5)2-3-9-8(7)10/h2-3H,1,4H2,(H,9,10)
InChIKeyBKCFXCLVYKNLIJ-UHFFFAOYSA-N
MW133.15 g/mol
LogP0.94
Rot. Bonds

About 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one

7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one (PubChem CID 13405592) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one.

Molecular Properties

Compound Name7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one
PubChem CID13405592
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one
SMILESC=C1Cc2c1cc[nH]c2=O
InChIInChI=1S/C8H7NO/c1-5-4-7-6(5)2-3-9-8(7)10/h2-3H,1,4H2,(H,9,10)
InChIKeyBKCFXCLVYKNLIJ-UHFFFAOYSA-N
XLogP0.94
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one?
The IUPAC name of 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one (CID 13405592) is 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one.
What is the SMILES notation for 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one?
The canonical SMILES for 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one is C=C1Cc2c1cc[nH]c2=O.
What is the InChIKey of 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one?
The InChIKey is BKCFXCLVYKNLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-5-4-7-6(5)2-3-9-8(7)10/h2-3H,1,4H2,(H,9,10).
What are the key properties of 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one?
7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one has a molecular weight of 133.15 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-3-azabicyclo[4.2.0]octa-1(6),4-dien-2-one is sourced from PubChem (CID 13405592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).