4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene

C18H23BN2O3 — CID 142033431

IUPAC4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene
SMILESCc1ccccc1.N#CB1CCC(CC(=O)N2CCOC2=O)CC1
InChIInChI=1S/C11H15BN2O3.C7H8/c13-8-12-3-1-9(2-4-12)7-10(15)14-5-6-17-11(14)16;1-7-5-3-2-4-6-7/h9H,1-7H2;2-6H,1H3
InChIKeyARWDPVMNDBPSND-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.32
Rot. Bonds2

About 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene

4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene (PubChem CID 142033431) has the molecular formula C18H23BN2O3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene.

Molecular Properties

Compound Name4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene
PubChem CID142033431
Molecular FormulaC18H23BN2O3
Molecular Weight326.20 g/mol
Exact Mass326.18
IUPAC Name4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene
SMILESCc1ccccc1.N#CB1CCC(CC(=O)N2CCOC2=O)CC1
InChIInChI=1S/C11H15BN2O3.C7H8/c13-8-12-3-1-9(2-4-12)7-10(15)14-5-6-17-11(14)16;1-7-5-3-2-4-6-7/h9H,1-7H2;2-6H,1H3
InChIKeyARWDPVMNDBPSND-UHFFFAOYSA-N
XLogP3.32
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-piperidin-4-ylpropanoyl)-1,3-oxazolidin-2-one;toluene
CID 142032857
3-[(E)-pent-2-enoyl]-1,3-oxazolidin-2-one;toluene
CID 142842352
3-(4-methylcyclohex-3-ene-1-carbonyl)-1,3-oxazolidin-2-one;toluene
CID 144509444
tert-butyl N-methyl-N-[5-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)pentyl]carbamate;tert-butyl 3-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]pyrrolidine-1-carboxylate;toluene;1,3-xylene
CID 176684749
3-[(3R)-4-methyl-3-phenylpentanoyl]-1,3-oxazolidin-2-one
CID 11139889
1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-(1-methylpiperidin-4-yl)ethanone
CID 118225622
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
3-[2-(2-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one;toluene
CID 156875784
2-[methyl-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino]-N-(4-methylphenyl)acetamide
CID 8786312
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 4-phenylbenzoate
CID 8650065
3-methyl-1-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-2-carboxylic acid
CID 107072467
N-(3-methylphenyl)-2-oxo-1,3-oxazolidine-3-carboxamide
CID 71675462

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene?
The IUPAC name of 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene (CID 142033431) is 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene.
What is the SMILES notation for 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene?
The canonical SMILES for 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene is Cc1ccccc1.N#CB1CCC(CC(=O)N2CCOC2=O)CC1.
What is the InChIKey of 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene?
The InChIKey is ARWDPVMNDBPSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN2O3.C7H8/c13-8-12-3-1-9(2-4-12)7-10(15)14-5-6-17-11(14)16;1-7-5-3-2-4-6-7/h9H,1-7H2;2-6H,1H3.
What are the key properties of 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene?
4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene has a molecular weight of 326.20 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]borinane-1-carbonitrile;toluene is sourced from PubChem (CID 142033431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).