6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione

C14H17BN2O5 — CID 134812074

IUPAC6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(ON(C)/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C14H17BN2O5/c1-16-10-13(18)20-15(21-14(19)11-16)22-17(2)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+
InChIKeyYQTFSBAEDVZQTN-CMDGGOBGSA-N
MW304.11 g/mol
LogP0.54
Rot. Bonds4

About 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione

6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione (PubChem CID 134812074) has the molecular formula C14H17BN2O5 and a molecular weight of 304.11 g/mol. Its IUPAC name is 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione.

Molecular Properties

Compound Name6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione
PubChem CID134812074
Molecular FormulaC14H17BN2O5
Molecular Weight304.11 g/mol
Exact Mass304.12
IUPAC Name6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione
SMILESCN1CC(=O)OB(ON(C)/C=C/c2ccccc2)OC(=O)C1
InChIInChI=1S/C14H17BN2O5/c1-16-10-13(18)20-15(21-14(19)11-16)22-17(2)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+
InChIKeyYQTFSBAEDVZQTN-CMDGGOBGSA-N
XLogP0.54
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione with MolForge

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Related Compounds

2-[2-(3-fluorophenyl)ethenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 175122216
2-[(E)-2-phenylethenyl]-6-(1-phenylethyl)-1,3,6,2-dioxazaborocane-4,8-dione
CID 140637625
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
N,N-dimethylmethanamine;stilbene
CID 174368184
2-[(1R)-1-bromo-2-oxo-2-phenylethyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 162407421
2-(2-anilinoethyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 132542904
2-phenyl-N,N-bis(trimethylsilyl)ethenamine
CID 67654609
N-formyl-N-[(E)-3-phenylprop-2-enyl]formamide
CID 10702807
(E)-N,N-dimethyl-3-phenylprop-2-eneselenoamide
CID 11096649
2-[(E)-2-phenylethenyl]-6-[(1R,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,6,2-dioxazaborocane-4,8-dione
CID 99768891
1-methoxy-2-methyl-1-phenyl-2-(2-phenylethenyl)hydrazine
CID 151621010
2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]-N-(4-methylpiperazin-1-yl)acetamide
CID 9205651

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione?
The IUPAC name of 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione (CID 134812074) is 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione.
What is the SMILES notation for 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione?
The canonical SMILES for 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione is CN1CC(=O)OB(ON(C)/C=C/c2ccccc2)OC(=O)C1.
What is the InChIKey of 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione?
The InChIKey is YQTFSBAEDVZQTN-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H17BN2O5/c1-16-10-13(18)20-15(21-14(19)11-16)22-17(2)9-8-12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3/b9-8+.
What are the key properties of 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione?
6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione has a molecular weight of 304.11 g/mol, XLogP of 0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[methyl-[(E)-2-phenylethenyl]amino]oxy-1,3,6,2-dioxazaborocane-4,8-dione is sourced from PubChem (CID 134812074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).