2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone

C16H14BrNO3 — CID 142578103

IUPAC2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(C(Br)C(=O)c2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C16H14BrNO3/c1-10-8-11(4-5-18-10)15(17)16(19)12-2-3-13-14(9-12)21-7-6-20-13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyUQVFDFLVAATZKH-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.48
Rot. Bonds3

About 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone

2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone (PubChem CID 142578103) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone
PubChem CID142578103
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone
SMILESCc1cc(C(Br)C(=O)c2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C16H14BrNO3/c1-10-8-11(4-5-18-10)15(17)16(19)12-2-3-13-14(9-12)21-7-6-20-13/h2-5,8-9,15H,6-7H2,1H3
InChIKeyUQVFDFLVAATZKH-UHFFFAOYSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1-(2-methyl-4-pyridinyl)methanamine
CID 106755205
2-bromo-1-[24-(2-bromobutanoyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]butan-1-one
CID 102594149
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methyl-2-pyridinyl)methanone
CID 63840653
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)-3-oxopropanoic acid
CID 116924158
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;(2E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyimino-2-(2-methyl-4-pyridinyl)ethanone;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyl-4-pyridinyl)-1,3-dihydropyrrole-2-thione;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone;hydrochloride
CID 172930828

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone (CID 142578103) is 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone is Cc1cc(C(Br)C(=O)c2ccc3c(c2)OCCO3)ccn1.
What is the InChIKey of 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone?
The InChIKey is UQVFDFLVAATZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-10-8-11(4-5-18-10)15(17)16(19)12-2-3-13-14(9-12)21-7-6-20-13/h2-5,8-9,15H,6-7H2,1H3.
What are the key properties of 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone?
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone has a molecular weight of 348.20 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 142578103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).