2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine

C13H18N2O3 — CID 88527320

IUPAC2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C5H14N2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-7(2)5-3-4-6/h1-4H;3-6H2,1-2H3
InChIKeyJCJSQMRLGRONRY-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds3

About 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine

2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine (PubChem CID 88527320) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine
PubChem CID88527320
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C8H4O3.C5H14N2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-7(2)5-3-4-6/h1-4H;3-6H2,1-2H3
InChIKeyJCJSQMRLGRONRY-UHFFFAOYSA-N
XLogP0.89
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine (CID 88527320) is 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine is CN(C)CCCN.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine?
The InChIKey is JCJSQMRLGRONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O3.C5H14N2/c9-7-5-3-1-2-4-6(5)8(10)11-7;1-7(2)5-3-4-6/h1-4H;3-6H2,1-2H3.
What are the key properties of 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine?
2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine has a molecular weight of 250.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 88527320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).