2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol

C13H17BrO3 — CID 117485122

IUPAC2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
SMILESCc1c(Br)c(C(C)(C)CO)cc2c1OCCO2
InChIInChI=1S/C13H17BrO3/c1-8-11(14)9(13(2,3)7-15)6-10-12(8)17-5-4-16-10/h6,15H,4-5,7H2,1-3H3
InChIKeyBIRRGZRBSGSUCQ-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.80
Rot. Bonds2

About 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol

2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol (PubChem CID 117485122) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
PubChem CID117485122
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
SMILESCc1c(Br)c(C(C)(C)CO)cc2c1OCCO2
InChIInChI=1S/C13H17BrO3/c1-8-11(14)9(13(2,3)7-15)6-10-12(8)17-5-4-16-10/h6,15H,4-5,7H2,1-3H3
InChIKeyBIRRGZRBSGSUCQ-UHFFFAOYSA-N
XLogP2.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117490435
2-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 84715487
3-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-ol
CID 117462920
2-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylpropan-1-ol
CID 117349268
N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
2-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117458635
(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117400769
7-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117357486
2-methyl-2-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-ol
CID 117318443
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117484672
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol (CID 117485122) is 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol is Cc1c(Br)c(C(C)(C)CO)cc2c1OCCO2.
What is the InChIKey of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol?
The InChIKey is BIRRGZRBSGSUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8-11(14)9(13(2,3)7-15)6-10-12(8)17-5-4-16-10/h6,15H,4-5,7H2,1-3H3.
What are the key properties of 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol?
2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol has a molecular weight of 301.18 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 117485122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).