azane;2-benzofuran-1,3-dione;butane

C12H20N2O3 — CID 173276940

IUPACazane;2-benzofuran-1,3-dione;butane
SMILESCCCC.N.N.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C4H10.2H3N/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-4-2;;/h1-4H;3-4H2,1-2H3;2*1H3
InChIKeyOOKPOTDAXMHMCX-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.13
Rot. Bonds1

About azane;2-benzofuran-1,3-dione;butane

azane;2-benzofuran-1,3-dione;butane (PubChem CID 173276940) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is azane;2-benzofuran-1,3-dione;butane.

Molecular Properties

Compound Nameazane;2-benzofuran-1,3-dione;butane
PubChem CID173276940
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameazane;2-benzofuran-1,3-dione;butane
SMILESCCCC.N.N.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C4H10.2H3N/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-4-2;;/h1-4H;3-4H2,1-2H3;2*1H3
InChIKeyOOKPOTDAXMHMCX-UHFFFAOYSA-N
XLogP3.13
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Diisobutyl phthalate
CID 6782
Phthalic Anhydride
CID 6811
di-N-Octyl Phthalate
CID 8346
Diisodecyl Phthalate
CID 33599
Butyl Benzyl Phthalate
CID 2347
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Dipropyl phthalate
CID 8559

Frequently Asked Questions

What is the IUPAC name of azane;2-benzofuran-1,3-dione;butane?
The IUPAC name of azane;2-benzofuran-1,3-dione;butane (CID 173276940) is azane;2-benzofuran-1,3-dione;butane.
What is the SMILES notation for azane;2-benzofuran-1,3-dione;butane?
The canonical SMILES for azane;2-benzofuran-1,3-dione;butane is CCCC.N.N.O=C1OC(=O)c2ccccc21.
What is the InChIKey of azane;2-benzofuran-1,3-dione;butane?
The InChIKey is OOKPOTDAXMHMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C4H10.2H3N/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-3-4-2;;/h1-4H;3-4H2,1-2H3;2*1H3.
What are the key properties of azane;2-benzofuran-1,3-dione;butane?
azane;2-benzofuran-1,3-dione;butane has a molecular weight of 240.30 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-benzofuran-1,3-dione;butane is sourced from PubChem (CID 173276940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).