1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one

C14H18N2O3 — CID 63103016

IUPAC1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2cc(N)cc3c2OCOC3)C1
InChIInChI=1S/C14H18N2O3/c1-9-2-13(17)16(5-9)6-10-3-12(15)4-11-7-18-8-19-14(10)11/h3-4,9H,2,5-8,15H2,1H3
InChIKeyXDNWFPWILAVHTF-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.50
Rot. Bonds2

About 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one (PubChem CID 63103016) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one
PubChem CID63103016
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one
SMILESCC1CC(=O)N(Cc2cc(N)cc3c2OCOC3)C1
InChIInChI=1S/C14H18N2O3/c1-9-2-13(17)16(5-9)6-10-3-12(15)4-11-7-18-8-19-14(10)11/h3-4,9H,2,5-8,15H2,1H3
InChIKeyXDNWFPWILAVHTF-UHFFFAOYSA-N
XLogP1.50
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one?
The IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one (CID 63103016) is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one?
The canonical SMILES for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one is CC1CC(=O)N(Cc2cc(N)cc3c2OCOC3)C1.
What is the InChIKey of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one?
The InChIKey is XDNWFPWILAVHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-2-13(17)16(5-9)6-10-3-12(15)4-11-7-18-8-19-14(10)11/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one?
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 63103016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).