[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate

C20H24N2O5S — CID 172953032

IUPAC[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)CC23CCC(C4COC42)C3(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-19(2)16-8-9-20(19,18-15(16)11-26-18)12-28(23,24)27-22-17(10-21)13-4-6-14(25-3)7-5-13/h4-7,15-16,18H,8-9,11-12H2,1-3H3/b22-17+
InChIKeyKQIULYKGODGIHO-OQKWZONESA-N
MW404.49 g/mol
LogP2.72
Rot. Bonds6

About [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate

[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate (PubChem CID 172953032) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate
PubChem CID172953032
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)CC23CCC(C4COC42)C3(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-19(2)16-8-9-20(19,18-15(16)11-26-18)12-28(23,24)27-22-17(10-21)13-4-6-14(25-3)7-5-13/h4-7,15-16,18H,8-9,11-12H2,1-3H3/b22-17+
InChIKeyKQIULYKGODGIHO-OQKWZONESA-N
XLogP2.72
TPSA97.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate?
The IUPAC name of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate (CID 172953032) is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate is COc1ccc(/C(C#N)=N/OS(=O)(=O)CC23CCC(C4COC42)C3(C)C)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate?
The InChIKey is KQIULYKGODGIHO-OQKWZONESA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-19(2)16-8-9-20(19,18-15(16)11-26-18)12-28(23,24)27-22-17(10-21)13-4-6-14(25-3)7-5-13/h4-7,15-16,18H,8-9,11-12H2,1-3H3/b22-17+.
What are the key properties of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate?
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate has a molecular weight of 404.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] (9,9-dimethyl-3-oxatricyclo[4.2.1.02,5]nonan-1-yl)methanesulfonate is sourced from PubChem (CID 172953032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).