(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine

C13H15NO3Si — CID 11821383

IUPAC(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine
SMILESC[Si](C)(C)C#Cc1cc2c(cc1/C=N/O)OCO2
InChIInChI=1S/C13H15NO3Si/c1-18(2,3)5-4-10-6-12-13(17-9-16-12)7-11(10)8-14-15/h6-8,15H,9H2,1-3H3/b14-8+
InChIKeyQXORLXBINWSRSW-RIYZIHGNSA-N
MW261.35 g/mol
LogP2.45
Rot. Bonds1

About (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine

(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine (PubChem CID 11821383) has the molecular formula C13H15NO3Si and a molecular weight of 261.35 g/mol. Its IUPAC name is (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine
PubChem CID11821383
Molecular FormulaC13H15NO3Si
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine
SMILESC[Si](C)(C)C#Cc1cc2c(cc1/C=N/O)OCO2
InChIInChI=1S/C13H15NO3Si/c1-18(2,3)5-4-10-6-12-13(17-9-16-12)7-11(10)8-14-15/h6-8,15H,9H2,1-3H3/b14-8+
InChIKeyQXORLXBINWSRSW-RIYZIHGNSA-N
XLogP2.45
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(6-propyl-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 88782471
2-(1,3-benzodioxol-5-yl)ethynyl-trimethylsilane
CID 10911026
(NE)-N-[(6-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
CID 134485450
(NE)-N-[[2-(2-trimethylsilylethynyl)quinolin-3-yl]methylidene]hydroxylamine
CID 10778333
2-[(6-nitroso-1,3-benzodioxol-5-yl)methylidene]propanedial
CID 89187413
[6-(3-trimethylsilylprop-1-ynyl)-1,3-benzodioxol-5-yl]methanol
CID 166442917
[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea
CID 122195834
4-(6-formyl-1,3-benzodioxol-5-yl)but-3-ynamide
CID 170473770
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-methylmethanamine
CID 11054766
2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine
CID 168603494
1-[4-[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
CID 58230610
2-(3,6-dichloropyridazin-4-yl)ethynyl-trimethylsilane
CID 170916693

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine (CID 11821383) is (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine is C[Si](C)(C)C#Cc1cc2c(cc1/C=N/O)OCO2.
What is the InChIKey of (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine?
The InChIKey is QXORLXBINWSRSW-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15NO3Si/c1-18(2,3)5-4-10-6-12-13(17-9-16-12)7-11(10)8-14-15/h6-8,15H,9H2,1-3H3/b14-8+.
What are the key properties of (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine?
(NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine has a molecular weight of 261.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[6-(2-trimethylsilylethynyl)-1,3-benzodioxol-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 11821383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).