8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one

C15H15ClNO+ — CID 123507269

IUPAC8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one
SMILESCc1ccc(Cl)c(C2=[N+](C)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C15H15ClNO/c1-9-6-7-11(16)10(8-9)15-14-12(17(15)2)4-3-5-13(14)18/h6-8H,3-5H2,1-2H3/q+1
InChIKeyTVAVTZKWMXIBGA-UHFFFAOYSA-N
MW260.74 g/mol
LogP3.10
Rot. Bonds1

About 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one

8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one (PubChem CID 123507269) has the molecular formula C15H15ClNO+ and a molecular weight of 260.74 g/mol. Its IUPAC name is 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one.

Molecular Properties

Compound Name8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one
PubChem CID123507269
Molecular FormulaC15H15ClNO+
Molecular Weight260.74 g/mol
Exact Mass260.08
IUPAC Name8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one
SMILESCc1ccc(Cl)c(C2=[N+](C)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C15H15ClNO/c1-9-6-7-11(16)10(8-9)15-14-12(17(15)2)4-3-5-13(14)18/h6-8H,3-5H2,1-2H3/q+1
InChIKeyTVAVTZKWMXIBGA-UHFFFAOYSA-N
XLogP3.10
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one?
The IUPAC name of 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one (CID 123507269) is 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one.
What is the SMILES notation for 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one?
The canonical SMILES for 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one is Cc1ccc(Cl)c(C2=[N+](C)C3=C2C(=O)CCC3)c1.
What is the InChIKey of 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one?
The InChIKey is TVAVTZKWMXIBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClNO/c1-9-6-7-11(16)10(8-9)15-14-12(17(15)2)4-3-5-13(14)18/h6-8H,3-5H2,1-2H3/q+1.
What are the key properties of 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one?
8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one has a molecular weight of 260.74 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-methylphenyl)-7-methyl-7-azoniabicyclo[4.2.0]octa-1(6),7-dien-2-one is sourced from PubChem (CID 123507269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).