6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

C16H15Cl2NO3 — CID 134100182

IUPAC6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(c3cc(Cl)cc(Cl)c3)C1C2C(=O)O
InChIInChI=1S/C16H15Cl2NO3/c1-7-3-8(2)14-13(16(21)22)12(7)15(20)19(14)11-5-9(17)4-10(18)6-11/h3-7,12-14H,1-2H3,(H,21,22)
InChIKeyPYPRUSPEJUTLDH-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.62
Rot. Bonds2

About 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid

6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (PubChem CID 134100182) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.

Molecular Properties

Compound Name6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
PubChem CID134100182
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
SMILESCC1=CC(C)C2C(=O)N(c3cc(Cl)cc(Cl)c3)C1C2C(=O)O
InChIInChI=1S/C16H15Cl2NO3/c1-7-3-8(2)14-13(16(21)22)12(7)15(20)19(14)11-5-9(17)4-10(18)6-11/h3-7,12-14H,1-2H3,(H,21,22)
InChIKeyPYPRUSPEJUTLDH-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-(3,5-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-(3-Chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2804434
1-(3,5-Dichlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3583354
(1R,6S)-6-[(3,5-dichlorophenyl)carbamoyl]-3-methylcyclohex-3-ene-1-carboxylic acid
CID 45484566
1-(3-Chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2918986
1-(3,5-Dichlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 24275248
4-(3,5-dichloro-N-methylanilino)-3-(4,4-difluoropyrrolidin-2-yl)-2-methyl-4-oxobutanoic acid
CID 169651735
2,4-Diethyl-7-oxo-6-phenyl-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid
CID 458718
6-[(3,5-Dichlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2931547
1-(5-Chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967051
1-(3-Chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3148353
1-(3-Chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107363789
1-(3,5-Dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107571650

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The IUPAC name of 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid (CID 134100182) is 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid.
What is the SMILES notation for 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The canonical SMILES for 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is CC1=CC(C)C2C(=O)N(c3cc(Cl)cc(Cl)c3)C1C2C(=O)O.
What is the InChIKey of 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
The InChIKey is PYPRUSPEJUTLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c1-7-3-8(2)14-13(16(21)22)12(7)15(20)19(14)11-5-9(17)4-10(18)6-11/h3-7,12-14H,1-2H3,(H,21,22).
What are the key properties of 6-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid?
6-(3,5-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-(3,5-dichlorophenyl)-2,4-dimethyl-7-oxo-6-azabicyclo[3.2.1]oct-3-ene-8-carboxylic acid is sourced from PubChem (CID 134100182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).