(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C16H13BrO3 — CID 43629621

IUPAC(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1cc(Br)ccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13BrO3/c1-10-8-12(17)3-4-13(10)16(18)11-2-5-14-15(9-11)20-7-6-19-14/h2-5,8-9H,6-7H2,1H3
InChIKeyNDULJIWYKYNIIJ-UHFFFAOYSA-N
MW333.18 g/mol
LogP3.76
Rot. Bonds2

About (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 43629621) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID43629621
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESCc1cc(Br)ccc1C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13BrO3/c1-10-8-12(17)3-4-13(10)16(18)11-2-5-14-15(9-11)20-7-6-19-14/h2-5,8-9H,6-7H2,1H3
InChIKeyNDULJIWYKYNIIJ-UHFFFAOYSA-N
XLogP3.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-4-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 116591847
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734
(2,5-dibromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 114368459
(2-amino-5-bromophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 82696905
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281
N-(4-bromo-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5346241
2,3-dihydro-1,4-benzodioxin-6-yl-(5-methyl-1,2-oxazol-4-yl)methanone
CID 82294568
N'-(4-bromo-2-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275432
(4-bromo-2-methylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 103750489
2,3-dihydro-1,4-benzodioxin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 79757453
(2,4-dibromophenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 107944745
N-(2-benzoyl-4-bromophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 23770948

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 43629621) is (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is Cc1cc(Br)ccc1C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is NDULJIWYKYNIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO3/c1-10-8-12(17)3-4-13(10)16(18)11-2-5-14-15(9-11)20-7-6-19-14/h2-5,8-9H,6-7H2,1H3.
What are the key properties of (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
(4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 333.18 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 43629621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).