N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

C16H15Cl2NO3 — CID 18834452

IUPACN-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1c(Cl)cccc1Cl)C(=O)C2=O
InChIInChI=1S/C16H15Cl2NO3/c1-15(2)8-6-7-16(15,13(21)12(8)20)14(22)19-11-9(17)4-3-5-10(11)18/h3-5,8H,6-7H2,1-2H3,(H,19,22)
InChIKeyQKTMUFFHJNZEMU-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.51
Rot. Bonds2

About N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 18834452) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID18834452
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC NameN-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C2CCC1(C(=O)Nc1c(Cl)cccc1Cl)C(=O)C2=O
InChIInChI=1S/C16H15Cl2NO3/c1-15(2)8-6-7-16(15,13(21)12(8)20)14(22)19-11-9(17)4-3-5-10(11)18/h3-5,8H,6-7H2,1-2H3,(H,19,22)
InChIKeyQKTMUFFHJNZEMU-UHFFFAOYSA-N
XLogP3.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide (CID 18834452) is N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C2CCC1(C(=O)Nc1c(Cl)cccc1Cl)C(=O)C2=O.
What is the InChIKey of N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is QKTMUFFHJNZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-15(2)8-6-7-16(15,13(21)12(8)20)14(22)19-11-9(17)4-3-5-10(11)18/h3-5,8H,6-7H2,1-2H3,(H,19,22).
What are the key properties of N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide?
N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 340.21 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 18834452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).