3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one

C15H11NO4 — CID 652596

IUPAC3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C15H11NO4/c17-15-11-4-2-1-3-10(11)14(20-15)16-9-5-6-12-13(7-9)19-8-18-12/h1-7,14,16H,8H2
InChIKeyJVFWIZULPZDEPG-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.70
Rot. Bonds2

About 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one

3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one (PubChem CID 652596) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one
PubChem CID652596
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C15H11NO4/c17-15-11-4-2-1-3-10(11)14(20-15)16-9-5-6-12-13(7-9)19-8-18-12/h1-7,14,16H,8H2
InChIKeyJVFWIZULPZDEPG-UHFFFAOYSA-N
XLogP2.70
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2H-1,3-benzodioxol-5-yl)benzamide
CID 823562
N-1,3-benzodioxol-5-yl-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)-L-prolinamide
CID 16399116
N-(1,3-benzodioxol-5-yl)-2-methylbenzamide
CID 652863
N-(1,3-benzodioxol-5-yl)-2-methoxybenzamide
CID 673511
N-(1,3-benzodioxol-5-yl)-4-methylbenzamide
CID 675179
N-1,3-benzodioxol-5-yl-2-cyclohexyl-3-oxoisoindoline-4-carboxamide
CID 3243353
N-1,3-benzodioxol-5-yl-3-oxo-2-propylisoindoline-4-carboxamide
CID 3244572
N-(1,3-benzodioxol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 887181
N-(1,3-benzodioxol-5-yl)-3-fluorobenzamide
CID 740876
3-(1,3-Benzodioxol-5-ylamino)-1-(4-methylphenyl)-2-propen-1-one
CID 2217512
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2447773
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593966

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one (CID 652596) is 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one is O=C1OC(Nc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one?
The InChIKey is JVFWIZULPZDEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-15-11-4-2-1-3-10(11)14(20-15)16-9-5-6-12-13(7-9)19-8-18-12/h1-7,14,16H,8H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one?
3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one has a molecular weight of 269.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 652596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).