[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate

C17H17Cl2NO2 — CID 10688365

IUPAC[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate
SMILESO=C(O/N=C1\C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NO2/c18-10-4-5-13(15(19)8-10)17(21)22-20-16-7-9-6-14(16)12-3-1-2-11(9)12/h4-5,8-9,11-12,14H,1-3,6-7H2/b20-16+/t9-,11-,12-,14-/m0/s1
InChIKeySZHWSULCAVRNGN-PDCCMWAJSA-N
MW338.23 g/mol
LogP4.96
Rot. Bonds2

About [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate

[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate (PubChem CID 10688365) has the molecular formula C17H17Cl2NO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate
PubChem CID10688365
Molecular FormulaC17H17Cl2NO2
Molecular Weight338.23 g/mol
Exact Mass337.06
IUPAC Name[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate
SMILESO=C(O/N=C1\C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NO2/c18-10-4-5-13(15(19)8-10)17(21)22-20-16-7-9-6-14(16)12-3-1-2-11(9)12/h4-5,8-9,11-12,14H,1-3,6-7H2/b20-16+/t9-,11-,12-,14-/m0/s1
InChIKeySZHWSULCAVRNGN-PDCCMWAJSA-N
XLogP4.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate (CID 10688365) is [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate is O=C(O/N=C1\C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is SZHWSULCAVRNGN-PDCCMWAJSA-N. The full InChI is InChI=1S/C17H17Cl2NO2/c18-10-4-5-13(15(19)8-10)17(21)22-20-16-7-9-6-14(16)12-3-1-2-11(9)12/h4-5,8-9,11-12,14H,1-3,6-7H2/b20-16+/t9-,11-,12-,14-/m0/s1.
What are the key properties of [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate?
[(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 338.23 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,2S,6S,7S)-8-tricyclo[5.2.1.02,6]decanylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 10688365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).