N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine

C12H15NO4S — CID 76984535

IUPACN-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCS(=O)(=O)CCOc1cccc2c1CCC2=NO
InChIInChI=1S/C12H15NO4S/c1-18(15,16)8-7-17-12-4-2-3-9-10(12)5-6-11(9)13-14/h2-4,14H,5-8H2,1H3
InChIKeyDKISRKHUGXFXEJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.23
Rot. Bonds4

About N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine

N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 76984535) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID76984535
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC NameN-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESCS(=O)(=O)CCOc1cccc2c1CCC2=NO
InChIInChI=1S/C12H15NO4S/c1-18(15,16)8-7-17-12-4-2-3-9-10(12)5-6-11(9)13-14/h2-4,14H,5-8H2,1H3
InChIKeyDKISRKHUGXFXEJ-UHFFFAOYSA-N
XLogP1.23
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 76984535) is N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine is CS(=O)(=O)CCOc1cccc2c1CCC2=NO.
What is the InChIKey of N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is DKISRKHUGXFXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-18(15,16)8-7-17-12-4-2-3-9-10(12)5-6-11(9)13-14/h2-4,14H,5-8H2,1H3.
What are the key properties of N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 269.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 76984535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).