3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid

C15H9Cl2NO4 — CID 126737936

IUPAC3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
SMILESO=C(O)c1c(C(=O)NCc2c(Cl)cccc2Cl)c2ccc1o2
InChIInChI=1S/C15H9Cl2NO4/c16-8-2-1-3-9(17)7(8)6-18-14(19)12-10-4-5-11(22-10)13(12)15(20)21/h1-5H,6H2,(H,18,19)(H,20,21)
InChIKeyHCJHLNFHEHWKPL-UHFFFAOYSA-N
MW338.15 g/mol
LogP3.81
Rot. Bonds4

About 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid

3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid (PubChem CID 126737936) has the molecular formula C15H9Cl2NO4 and a molecular weight of 338.15 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
PubChem CID126737936
Molecular FormulaC15H9Cl2NO4
Molecular Weight338.15 g/mol
Exact Mass336.99
IUPAC Name3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
SMILESO=C(O)c1c(C(=O)NCc2c(Cl)cccc2Cl)c2ccc1o2
InChIInChI=1S/C15H9Cl2NO4/c16-8-2-1-3-9(17)7(8)6-18-14(19)12-10-4-5-11(22-10)13(12)15(20)21/h1-5H,6H2,(H,18,19)(H,20,21)
InChIKeyHCJHLNFHEHWKPL-UHFFFAOYSA-N
XLogP3.81
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
2,3,4,5-tetrachloro-6-[(2-chlorophenyl)methylcarbamoyl]benzoic acid
CID 134114216
2-[(2,6-dichlorophenyl)methylcarbamoylamino]acetic acid
CID 28880664
(2S)-2-amino-N-[(2,6-dichlorophenyl)methyl]propanamide
CID 66568204
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 118753306
CID 11251659
CID 11251659
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 2804312
2,6-dichloro-N-[(4-fluorophenyl)methyl]benzamide
CID 841148
2-chloro-6-(hydrazinecarbonyl)benzoic acid
CID 169146533
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-fluorobenzamide
CID 47861608
N-[(2-chlorophenyl)methyl]-2-(2,6-dichlorophenyl)acetamide
CID 2679601

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid (CID 126737936) is 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid is O=C(O)c1c(C(=O)NCc2c(Cl)cccc2Cl)c2ccc1o2.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
The InChIKey is HCJHLNFHEHWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO4/c16-8-2-1-3-9(17)7(8)6-18-14(19)12-10-4-5-11(22-10)13(12)15(20)21/h1-5H,6H2,(H,18,19)(H,20,21).
What are the key properties of 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid?
3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid has a molecular weight of 338.15 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid is sourced from PubChem (CID 126737936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).