5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one

C14H13BrN2O3 — CID 60932086

IUPAC5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
SMILESCn1cc(NCc2cc(Br)c3c(c2)OCO3)ccc1=O
InChIInChI=1S/C14H13BrN2O3/c1-17-7-10(2-3-13(17)18)16-6-9-4-11(15)14-12(5-9)19-8-20-14/h2-5,7,16H,6,8H2,1H3
InChIKeyQDLPFRJHTPUGLP-UHFFFAOYSA-N
MW337.17 g/mol
LogP2.49
Rot. Bonds3

About 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one

5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one (PubChem CID 60932086) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
PubChem CID60932086
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
SMILESCn1cc(NCc2cc(Br)c3c(c2)OCO3)ccc1=O
InChIInChI=1S/C14H13BrN2O3/c1-17-7-10(2-3-13(17)18)16-6-9-4-11(15)14-12(5-9)19-8-20-14/h2-5,7,16H,6,8H2,1H3
InChIKeyQDLPFRJHTPUGLP-UHFFFAOYSA-N
XLogP2.49
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-benzodioxol-5-ylmethylamino)-1-methylpyridin-2-one
CID 54866066
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-3-amine
CID 54921374
5-[(4,5-dibromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 102834614
5-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-1-methylpyridin-2-one
CID 60931412
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
5-[(4-bromothiophen-2-yl)methylamino]-1-methylpyridin-2-one
CID 60932450
4-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloroaniline
CID 43347172
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819

Frequently Asked Questions

What is the IUPAC name of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one?
The IUPAC name of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one (CID 60932086) is 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one is Cn1cc(NCc2cc(Br)c3c(c2)OCO3)ccc1=O.
What is the InChIKey of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one?
The InChIKey is QDLPFRJHTPUGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-17-7-10(2-3-13(17)18)16-6-9-4-11(15)14-12(5-9)19-8-20-14/h2-5,7,16H,6,8H2,1H3.
What are the key properties of 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one?
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one has a molecular weight of 337.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one is sourced from PubChem (CID 60932086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).