sodium;3-butyl-3H-2-benzofuran-1-one;chloride

C12H14ClNaO2 — CID 158720726

IUPACsodium;3-butyl-3H-2-benzofuran-1-one;chloride
SMILESCCCCC1OC(=O)c2ccccc21.[Cl-].[Na+]
InChIInChI=1S/C12H14O2.ClH.Na/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11;;/h4-7,11H,2-3,8H2,1H3;1H;/q;;+1/p-1
InChIKeyIJWOSBPNNYDGPE-UHFFFAOYSA-M
MW248.68 g/mol
LogP-2.90
Rot. Bonds3

About sodium;3-butyl-3H-2-benzofuran-1-one;chloride

sodium;3-butyl-3H-2-benzofuran-1-one;chloride (PubChem CID 158720726) has the molecular formula C12H14ClNaO2 and a molecular weight of 248.68 g/mol. Its IUPAC name is sodium;3-butyl-3H-2-benzofuran-1-one;chloride.

Molecular Properties

Compound Namesodium;3-butyl-3H-2-benzofuran-1-one;chloride
PubChem CID158720726
Molecular FormulaC12H14ClNaO2
Molecular Weight248.68 g/mol
Exact Mass248.06
IUPAC Namesodium;3-butyl-3H-2-benzofuran-1-one;chloride
SMILESCCCCC1OC(=O)c2ccccc21.[Cl-].[Na+]
InChIInChI=1S/C12H14O2.ClH.Na/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11;;/h4-7,11H,2-3,8H2,1H3;1H;/q;;+1/p-1
InChIKeyIJWOSBPNNYDGPE-UHFFFAOYSA-M
XLogP-2.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.68
LogP ≤ 5-2.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-hydroxypropyl)-3H-2-benzofuran-1-one
CID 15224510
2-bromobenzoic acid;3-hexyl-3H-2-benzofuran-1-one
CID 161321565
3-(3-methylbutyl)-3H-2-benzofuran-1-one
CID 18348252
3-butyl-3H-2-benzofuran-1-one;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 175560182
3-butyl-3H-2-benzofuran-1-imine
CID 102261398
oxo-bis[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxy]phosphanium
CID 18686702
3-butyl-7-hydroxy-3H-2-benzofuran-1-one
CID 10679779
4-methylidene-3-octylisochromen-1-one
CID 10826080
3-butyl-6-[3-(2-hydroxyphenyl)-5-methylpyrazol-1-yl]-3H-2-benzofuran-1-one
CID 177380307
6-[bis(2-hydroxyethyl)amino]-3-butyl-3H-2-benzofuran-1-one
CID 23275719
3-(2,2-dimethylpropyl)-3H-2-benzofuran-1-one;methane
CID 159182370
methyl 1,3-dibutyl-1H-isochromene-4-carboxylate
CID 23248860

Frequently Asked Questions

What is the IUPAC name of sodium;3-butyl-3H-2-benzofuran-1-one;chloride?
The IUPAC name of sodium;3-butyl-3H-2-benzofuran-1-one;chloride (CID 158720726) is sodium;3-butyl-3H-2-benzofuran-1-one;chloride.
What is the SMILES notation for sodium;3-butyl-3H-2-benzofuran-1-one;chloride?
The canonical SMILES for sodium;3-butyl-3H-2-benzofuran-1-one;chloride is CCCCC1OC(=O)c2ccccc21.[Cl-].[Na+].
What is the InChIKey of sodium;3-butyl-3H-2-benzofuran-1-one;chloride?
The InChIKey is IJWOSBPNNYDGPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O2.ClH.Na/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11;;/h4-7,11H,2-3,8H2,1H3;1H;/q;;+1/p-1.
What are the key properties of sodium;3-butyl-3H-2-benzofuran-1-one;chloride?
sodium;3-butyl-3H-2-benzofuran-1-one;chloride has a molecular weight of 248.68 g/mol, XLogP of -2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-butyl-3H-2-benzofuran-1-one;chloride is sourced from PubChem (CID 158720726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).