2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide

C14H10Cl3NO — CID 169436235

IUPAC2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide
SMILESO=C(CCl)N(c1c(Cl)cccc1Cl)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2/i1+1,2+1,3+1,5+1,6+1,10+1
InChIKeyBPEUHDIEZQWRGC-CSPPZNRPSA-N
MW320.55 g/mol
LogP4.90
Rot. Bonds3

About 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide

2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide (PubChem CID 169436235) has the molecular formula C14H10Cl3NO and a molecular weight of 320.55 g/mol. Its IUPAC name is 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide
PubChem CID169436235
Molecular FormulaC14H10Cl3NO
Molecular Weight320.55 g/mol
Exact Mass319.00
IUPAC Name2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide
SMILESO=C(CCl)N(c1c(Cl)cccc1Cl)[13c]1[13cH][13cH][13cH][13cH][13cH]1
InChIInChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2/i1+1,2+1,3+1,5+1,6+1,10+1
InChIKeyBPEUHDIEZQWRGC-CSPPZNRPSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide (CID 169436235) is 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide is O=C(CCl)N(c1c(Cl)cccc1Cl)[13c]1[13cH][13cH][13cH][13cH][13cH]1.
What is the InChIKey of 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is BPEUHDIEZQWRGC-CSPPZNRPSA-N. The full InChI is InChI=1S/C14H10Cl3NO/c15-9-13(19)18(10-5-2-1-3-6-10)14-11(16)7-4-8-12(14)17/h1-8H,9H2/i1+1,2+1,3+1,5+1,6+1,10+1.
What are the key properties of 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide?
2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 320.55 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 169436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).