bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one

C16H13NO — CID 67171100

IUPACbicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one
SMILESO=c1ccc2ccccc2[nH]1.c1ccc2c(c1)C2
InChIInChI=1S/C9H7NO.C7H6/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-4-7-5-6(7)3-1/h1-6H,(H,10,11);1-4H,5H2
InChIKeyVASFOMPHATVRHI-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.12
Rot. Bonds

About bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one

bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one (PubChem CID 67171100) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one
PubChem CID67171100
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one
SMILESO=c1ccc2ccccc2[nH]1.c1ccc2c(c1)C2
InChIInChI=1S/C9H7NO.C7H6/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-4-7-5-6(7)3-1/h1-6H,(H,10,11);1-4H,5H2
InChIKeyVASFOMPHATVRHI-UHFFFAOYSA-N
XLogP3.12
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one (CID 67171100) is bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one is O=c1ccc2ccccc2[nH]1.c1ccc2c(c1)C2.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one?
The InChIKey is VASFOMPHATVRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.C7H6/c11-9-6-5-7-3-1-2-4-8(7)10-9;1-2-4-7-5-6(7)3-1/h1-6H,(H,10,11);1-4H,5H2.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one?
bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one has a molecular weight of 235.29 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-triene;1H-quinolin-2-one is sourced from PubChem (CID 67171100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).