[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

C19H22N2O5S — CID 15869001

IUPAC[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H22N2O5S/c1-18(2)14-9-10-19(18,3)17(22)16(14)27(23,24)26-21-15(11-20)12-5-7-13(25-4)8-6-12/h5-8,14,16H,9-10H2,1-4H3/b21-15+
InChIKeyBHBCAPGXJMKJQP-RCCKNPSSSA-N
MW390.46 g/mol
LogP2.66
Rot. Bonds5

About [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate

[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (PubChem CID 15869001) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.

Molecular Properties

Compound Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
PubChem CID15869001
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate
SMILESCOc1ccc(/C(C#N)=N/OS(=O)(=O)C2C(=O)C3(C)CCC2C3(C)C)cc1
InChIInChI=1S/C19H22N2O5S/c1-18(2)14-9-10-19(18,3)17(22)16(14)27(23,24)26-21-15(11-20)12-5-7-13(25-4)8-6-12/h5-8,14,16H,9-10H2,1-4H3/b21-15+
InChIKeyBHBCAPGXJMKJQP-RCCKNPSSSA-N
XLogP2.66
TPSA105.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.66
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] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The IUPAC name of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate (CID 15869001) is [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate.
What is the SMILES notation for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The canonical SMILES for [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is COc1ccc(/C(C#N)=N/OS(=O)(=O)C2C(=O)C3(C)CCC2C3(C)C)cc1.
What is the InChIKey of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
The InChIKey is BHBCAPGXJMKJQP-RCCKNPSSSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-18(2)14-9-10-19(18,3)17(22)16(14)27(23,24)26-21-15(11-20)12-5-7-13(25-4)8-6-12/h5-8,14,16H,9-10H2,1-4H3/b21-15+.
What are the key properties of [(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate?
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate has a molecular weight of 390.46 g/mol, XLogP of 2.66, 5 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] 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonate is sourced from PubChem (CID 15869001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).