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

C14H14N2O3 — CID 62880650

IUPAC1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one
SMILESNc1cc2c(c(Cn3ccc(=O)cc3)c1)OCOC2
InChIInChI=1S/C14H14N2O3/c15-12-5-10(7-16-3-1-13(17)2-4-16)14-11(6-12)8-18-9-19-14/h1-6H,7-9,15H2
InChIKeyMCBYXOKVONWYKY-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.35
Rot. Bonds2

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

1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one (PubChem CID 62880650) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one
PubChem CID62880650
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one
SMILESNc1cc2c(c(Cn3ccc(=O)cc3)c1)OCOC2
InChIInChI=1S/C14H14N2O3/c15-12-5-10(7-16-3-1-13(17)2-4-16)14-11(6-12)8-18-9-19-14/h1-6H,7-9,15H2
InChIKeyMCBYXOKVONWYKY-UHFFFAOYSA-N
XLogP1.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]pyridin-4-one?
The IUPAC name of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one (CID 62880650) is 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one.
What is the SMILES notation for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one?
The canonical SMILES for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one is Nc1cc2c(c(Cn3ccc(=O)cc3)c1)OCOC2.
What is the InChIKey of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one?
The InChIKey is MCBYXOKVONWYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-12-5-10(7-16-3-1-13(17)2-4-16)14-11(6-12)8-18-9-19-14/h1-6H,7-9,15H2.
What are the key properties of 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one?
1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one has a molecular weight of 258.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl]pyridin-4-one is sourced from PubChem (CID 62880650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).