6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

C16H15Cl2NO3 — CID 134121603

IUPAC6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(c3cccc(Cl)c3Cl)C1C2C(=O)O
InChIInChI=1S/C16H15Cl2NO3/c1-7-6-8(2)14-12(16(21)22)11(7)15(20)19(14)10-5-3-4-9(17)13(10)18/h3-7,11-12,14H,1-2H3,(H,21,22)
InChIKeyLGCGVBDRYCIGOF-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.62
Rot. Bonds2

About 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (PubChem CID 134121603) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
PubChem CID134121603
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(c3cccc(Cl)c3Cl)C1C2C(=O)O
InChIInChI=1S/C16H15Cl2NO3/c1-7-6-8(2)14-12(16(21)22)11(7)15(20)19(14)10-5-3-4-9(17)13(10)18/h3-7,11-12,14H,1-2H3,(H,21,22)
InChIKeyLGCGVBDRYCIGOF-UHFFFAOYSA-N
XLogP3.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid with MolForge

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Related Compounds

1-(2,3-Dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 83734459
1-(2,3-Dichlorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid
CID 617180
1-(3,4-Dichlorophenyl)-2-oxopyrrolidine-4-carboxylic acid
CID 2736059
6-(3,5-Dichlorophenyl)-8-(hydroxymethyl)-2,4-dimethyl-6-azabicyclo[3.2.1]oct-3-en-7-one
CID 56693181
(E)-2-[2-(2,3-dichloro-N-ethylanilino)-1-(1-methylpiperidin-4-yl)-2-oxoethyl]but-2-enedioic acid
CID 67217058
6-(3,5-Dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 134100182
(3S)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 697658
(3R)-1-(3,4-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 697659
(3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 702650
(3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 702653
(3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 1703460
(3R)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 1703462

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The IUPAC name of 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (CID 134121603) is 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.
What is the SMILES notation for 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The canonical SMILES for 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is CC1=CC(C)C2C(=O)N(c3cccc(Cl)c3Cl)C1C2C(=O)O.
What is the InChIKey of 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The InChIKey is LGCGVBDRYCIGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-7-6-8(2)14-12(16(21)22)11(7)15(20)19(14)10-5-3-4-9(17)13(10)18/h3-7,11-12,14H,1-2H3,(H,21,22).
What are the key properties of 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid has a molecular weight of 340.21 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is sourced from PubChem (CID 134121603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).