lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide

C17H24LiNO3 — CID 159764028

IUPAClithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide
SMILESCC(C)[N-]C(C)C.O=C1CC(C(=O)c2ccccc2)CO1.[Li+]
InChIInChI=1S/C11H10O3.C6H14N.Li/c12-10-6-9(7-14-10)11(13)8-4-2-1-3-5-8;1-5(2)7-6(3)4;/h1-5,9H,6-7H2;5-6H,1-4H3;/q;-1;+1
InChIKeyNWRZAQQXANFWSD-UHFFFAOYSA-N
MW297.32 g/mol
LogP0.61
Rot. Bonds4

About lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide

lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide (PubChem CID 159764028) has the molecular formula C17H24LiNO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide.

Molecular Properties

Compound Namelithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide
PubChem CID159764028
Molecular FormulaC17H24LiNO3
Molecular Weight297.32 g/mol
Exact Mass297.19
IUPAC Namelithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide
SMILESCC(C)[N-]C(C)C.O=C1CC(C(=O)c2ccccc2)CO1.[Li+]
InChIInChI=1S/C11H10O3.C6H14N.Li/c12-10-6-9(7-14-10)11(13)8-4-2-1-3-5-8;1-5(2)7-6(3)4;/h1-5,9H,6-7H2;5-6H,1-4H3;/q;-1;+1
InChIKeyNWRZAQQXANFWSD-UHFFFAOYSA-N
XLogP0.61
TPSA57.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-acetyloxolan-2-one
CID 54075374
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
(5-oxooxolan-3-yl) benzoate
CID 85106877
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
oxiran-2-yl(phenyl)methanone
CID 11788375
phenyl-(5-sulfanylidenepyrrolidin-3-yl)methanone
CID 86744274
3-benzoyl-9-chloro-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 10831062
(2,4-dihydroxyoxolan-3-yl)-phenylmethanone
CID 174518097
oxan-3-yl(phenyl)methanone
CID 63011351
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-2-phenylethane-1,2-dione
CID 11832186
lithium;benzoyl-methyl-diphenylphosphanium;hydride
CID 174385247
2-benzoylcyclopentane-1,3-dione
CID 15625879

Frequently Asked Questions

What is the IUPAC name of lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide?
The IUPAC name of lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide (CID 159764028) is lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide.
What is the SMILES notation for lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide?
The canonical SMILES for lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide is CC(C)[N-]C(C)C.O=C1CC(C(=O)c2ccccc2)CO1.[Li+].
What is the InChIKey of lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide?
The InChIKey is NWRZAQQXANFWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3.C6H14N.Li/c12-10-6-9(7-14-10)11(13)8-4-2-1-3-5-8;1-5(2)7-6(3)4;/h1-5,9H,6-7H2;5-6H,1-4H3;/q;-1;+1.
What are the key properties of lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide?
lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide has a molecular weight of 297.32 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-benzoyloxolan-2-one;di(propan-2-yl)azanide is sourced from PubChem (CID 159764028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).