6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one

C13H13Cl2NO — CID 70947534

IUPAC6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one
SMILESCC1NC(=O)CC2(c3ccc(Cl)c(Cl)c3)CC12
InChIInChI=1S/C13H13Cl2NO/c1-7-9-5-13(9,6-12(17)16-7)8-2-3-10(14)11(15)4-8/h2-4,7,9H,5-6H2,1H3,(H,16,17)
InChIKeyPCMYFCNOEDSRDN-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.16
Rot. Bonds1

About 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one

6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one (PubChem CID 70947534) has the molecular formula C13H13Cl2NO and a molecular weight of 270.16 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one
PubChem CID70947534
Molecular FormulaC13H13Cl2NO
Molecular Weight270.16 g/mol
Exact Mass269.04
IUPAC Name6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one
SMILESCC1NC(=O)CC2(c3ccc(Cl)c(Cl)c3)CC12
InChIInChI=1S/C13H13Cl2NO/c1-7-9-5-13(9,6-12(17)16-7)8-2-3-10(14)11(15)4-8/h2-4,7,9H,5-6H2,1H3,(H,16,17)
InChIKeyPCMYFCNOEDSRDN-UHFFFAOYSA-N
XLogP3.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one (CID 70947534) is 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one is CC1NC(=O)CC2(c3ccc(Cl)c(Cl)c3)CC12.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one?
The InChIKey is PCMYFCNOEDSRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO/c1-7-9-5-13(9,6-12(17)16-7)8-2-3-10(14)11(15)4-8/h2-4,7,9H,5-6H2,1H3,(H,16,17).
What are the key properties of 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one?
6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one has a molecular weight of 270.16 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one is sourced from PubChem (CID 70947534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).