(5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione

C11H10BNO2 — CID 143832241

IUPAC(5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione
SMILESCN1C(=O)BC(=O)/C1=C\c1ccccc1
InChIInChI=1S/C11H10BNO2/c1-13-9(10(14)12-11(13)15)7-8-5-3-2-4-6-8/h2-7,12H,1H3/b9-7+
InChIKeyLKGUSJWUDIKGBC-VQHVLOKHSA-N
MW199.02 g/mol
LogP1.06
Rot. Bonds1

About (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione

(5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione (PubChem CID 143832241) has the molecular formula C11H10BNO2 and a molecular weight of 199.02 g/mol. Its IUPAC name is (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione
PubChem CID143832241
Molecular FormulaC11H10BNO2
Molecular Weight199.02 g/mol
Exact Mass199.08
IUPAC Name(5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione
SMILESCN1C(=O)BC(=O)/C1=C\c1ccccc1
InChIInChI=1S/C11H10BNO2/c1-13-9(10(14)12-11(13)15)7-8-5-3-2-4-6-8/h2-7,12H,1H3/b9-7+
InChIKeyLKGUSJWUDIKGBC-VQHVLOKHSA-N
XLogP1.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.02
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-benzylidene-1,3-dimethylimidazolidine-2,4-dione
CID 71360236
3,4-dibenzylidene-1-methylpyrrolidine-2,5-dione
CID 54410030
5-benzylidene-1-butyl-4-methylpyrrol-2-one
CID 155934046
(5E)-5-benzylidene-1-methyl-2-methyliminoimidazolidin-4-one
CID 136665060
(5E)-5-benzylidene-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 839156
(3E,6E)-3,6-dibenzylidenepiperazine-2,5-dione
CID 6992142
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
CID 177425418
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 134974532
(3Z)-3-benzylidene-1,4-dimethyl-5-methylidenepyrrolidin-2-one
CID 89433414
5-[(4-chlorophenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 898928
(5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 11278827

Frequently Asked Questions

What is the IUPAC name of (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione?
The IUPAC name of (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione (CID 143832241) is (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione.
What is the SMILES notation for (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione?
The canonical SMILES for (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione is CN1C(=O)BC(=O)/C1=C\c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione?
The InChIKey is LKGUSJWUDIKGBC-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H10BNO2/c1-13-9(10(14)12-11(13)15)7-8-5-3-2-4-6-8/h2-7,12H,1H3/b9-7+.
What are the key properties of (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione?
(5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione has a molecular weight of 199.02 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-1-methyl-1,3-azaborolidine-2,4-dione is sourced from PubChem (CID 143832241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).