[(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate

C11H13NO4S — CID 86723699

IUPAC[(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate
SMILESCOc1ccc2c(c1)/C(=N\OS(C)(=O)=O)CC2
InChIInChI=1S/C11H13NO4S/c1-15-9-5-3-8-4-6-11(10(8)7-9)12-16-17(2,13)14/h3,5,7H,4,6H2,1-2H3/b12-11-
InChIKeyOOVKTVJCOBBTCJ-QXMHVHEDSA-N
MW255.29 g/mol
LogP1.32
Rot. Bonds3

About [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate

[(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate (PubChem CID 86723699) has the molecular formula C11H13NO4S and a molecular weight of 255.29 g/mol. Its IUPAC name is [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate.

Molecular Properties

Compound Name[(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate
PubChem CID86723699
Molecular FormulaC11H13NO4S
Molecular Weight255.29 g/mol
Exact Mass255.06
IUPAC Name[(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate
SMILESCOc1ccc2c(c1)/C(=N\OS(C)(=O)=O)CC2
InChIInChI=1S/C11H13NO4S/c1-15-9-5-3-8-4-6-11(10(8)7-9)12-16-17(2,13)14/h3,5,7H,4,6H2,1-2H3/b12-11-
InChIKeyOOVKTVJCOBBTCJ-QXMHVHEDSA-N
XLogP1.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate?
The IUPAC name of [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate (CID 86723699) is [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate.
What is the SMILES notation for [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate?
The canonical SMILES for [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate is COc1ccc2c(c1)/C(=N\OS(C)(=O)=O)CC2.
What is the InChIKey of [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate?
The InChIKey is OOVKTVJCOBBTCJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H13NO4S/c1-15-9-5-3-8-4-6-11(10(8)7-9)12-16-17(2,13)14/h3,5,7H,4,6H2,1-2H3/b12-11-.
What are the key properties of [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate?
[(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate has a molecular weight of 255.29 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(6-methoxy-2,3-dihydroinden-1-ylidene)amino] methanesulfonate is sourced from PubChem (CID 86723699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).