4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione

C13H15NO5 — CID 171890965

IUPAC4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
SMILESCNCCC(O)C(O)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C13H15NO5/c1-14-6-5-9(15)11(16)7-3-2-4-8-10(7)13(18)19-12(8)17/h2-4,9,11,14-16H,5-6H2,1H3
InChIKeyAMLQPSQSLAOFMR-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.00
Rot. Bonds5

About 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione

4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione (PubChem CID 171890965) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
PubChem CID171890965
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
SMILESCNCCC(O)C(O)c1cccc2c1C(=O)OC2=O
InChIInChI=1S/C13H15NO5/c1-14-6-5-9(15)11(16)7-3-2-4-8-10(7)13(18)19-12(8)17/h2-4,9,11,14-16H,5-6H2,1H3
InChIKeyAMLQPSQSLAOFMR-UHFFFAOYSA-N
XLogP0.00
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione
CID 171894548
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
5-[1,2-dihydroxy-4-(methylamino)butyl]-1H-3,1-benzoxazine-2,4-dione
CID 171891058
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
N-[2-[1,2-dihydroxy-4-(methylamino)butyl]phenyl]acetamide
CID 171890704
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770
1-(2-hydrazinylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889879
1-(2-ethoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890149
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione (CID 171890965) is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione is CNCCC(O)C(O)c1cccc2c1C(=O)OC2=O.
What is the InChIKey of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione?
The InChIKey is AMLQPSQSLAOFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14-6-5-9(15)11(16)7-3-2-4-8-10(7)13(18)19-12(8)17/h2-4,9,11,14-16H,5-6H2,1H3.
What are the key properties of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione?
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione has a molecular weight of 265.26 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 171890965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).