[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

C17H19Cl2NO2 — CID 20894269

IUPAC[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H19Cl2NO2/c1-16(2)10-6-7-17(16,3)14(8-10)20-22-15(21)12-5-4-11(18)9-13(12)19/h4-5,9-10H,6-8H2,1-3H3/b20-14-/t10-,17-/m1/s1
InChIKeyREBJMFRQDKSDHF-TWQVEWNOSA-N
MW340.25 g/mol
LogP5.35
Rot. Bonds2

About [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate

[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (PubChem CID 20894269) has the molecular formula C17H19Cl2NO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
PubChem CID20894269
Molecular FormulaC17H19Cl2NO2
Molecular Weight340.25 g/mol
Exact Mass339.08
IUPAC Name[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate
SMILESCC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1ccc(Cl)cc1Cl)C2
InChIInChI=1S/C17H19Cl2NO2/c1-16(2)10-6-7-17(16,3)14(8-10)20-22-15(21)12-5-4-11(18)9-13(12)19/h4-5,9-10H,6-8H2,1-3H3/b20-14-/t10-,17-/m1/s1
InChIKeyREBJMFRQDKSDHF-TWQVEWNOSA-N
XLogP5.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.25
LogP ≤ 55.35
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 [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate (CID 20894269) is [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is CC1(C)[C@@H]2CC[C@]1(C)/C(=N\OC(=O)c1ccc(Cl)cc1Cl)C2.
What is the InChIKey of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is REBJMFRQDKSDHF-TWQVEWNOSA-N. The full InChI is InChI=1S/C17H19Cl2NO2/c1-16(2)10-6-7-17(16,3)14(8-10)20-22-15(21)12-5-4-11(18)9-13(12)19/h4-5,9-10H,6-8H2,1-3H3/b20-14-/t10-,17-/m1/s1.
What are the key properties of [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate?
[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 340.25 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 20894269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).