(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

C16H12BrClO3 — CID 81109944

IUPAC(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESCc1ccc(Br)c(C(=O)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C16H12BrClO3/c1-9-2-3-12(17)10(6-9)16(19)11-7-14-15(8-13(11)18)21-5-4-20-14/h2-3,6-8H,4-5H2,1H3
InChIKeyUIILNTWZZFIZRO-UHFFFAOYSA-N
MW367.63 g/mol
LogP4.41
Rot. Bonds2

About (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone

(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (PubChem CID 81109944) has the molecular formula C16H12BrClO3 and a molecular weight of 367.63 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
PubChem CID81109944
Molecular FormulaC16H12BrClO3
Molecular Weight367.63 g/mol
Exact Mass365.97
IUPAC Name(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
SMILESCc1ccc(Br)c(C(=O)c2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C16H12BrClO3/c1-9-2-3-12(17)10(6-9)16(19)11-7-14-15(8-13(11)18)21-5-4-20-14/h2-3,6-8H,4-5H2,1H3
InChIKeyUIILNTWZZFIZRO-UHFFFAOYSA-N
XLogP4.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.63
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-methylphenyl)-(2-chloro-4,5-dimethylphenyl)methanone
CID 113319368
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(2-fluoro-5-methylphenyl)methanone
CID 62514972
(2-bromo-5-methylphenyl)-(2,5-dichlorophenyl)methanone
CID 81110557
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-chloro-2-methylphenyl)methanone
CID 107096141
(2-bromo-5-methylphenyl)-(2-chloro-4-fluoro-5-methylphenyl)methanone
CID 81110078
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chloro-2-methylphenyl)methanone
CID 82871735
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
CID 43463549
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanone
CID 43340554
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
CID 43340633
2-bromo-N-(6-chloro-1,3-benzodioxol-5-yl)-5-methylbenzamide
CID 80973088
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone (CID 81109944) is (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is Cc1ccc(Br)c(C(=O)c2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
The InChIKey is UIILNTWZZFIZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClO3/c1-9-2-3-12(17)10(6-9)16(19)11-7-14-15(8-13(11)18)21-5-4-20-14/h2-3,6-8H,4-5H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone?
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone has a molecular weight of 367.63 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone is sourced from PubChem (CID 81109944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).