(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol

C15H14BrNO3 — CID 115373693

IUPAC(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
SMILESCc1cncc(C(O)c2cc(Br)c3c(c2)OCCO3)c1
InChIInChI=1S/C15H14BrNO3/c1-9-4-11(8-17-7-9)14(18)10-5-12(16)15-13(6-10)19-2-3-20-15/h4-8,14,18H,2-3H2,1H3
InChIKeyDLACQDRLDUYFGL-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.01
Rot. Bonds2

About (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol (PubChem CID 115373693) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol.

Molecular Properties

Compound Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
PubChem CID115373693
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol
SMILESCc1cncc(C(O)c2cc(Br)c3c(c2)OCCO3)c1
InChIInChI=1S/C15H14BrNO3/c1-9-4-11(8-17-7-9)14(18)10-5-12(16)15-13(6-10)19-2-3-20-15/h4-8,14,18H,2-3H2,1H3
InChIKeyDLACQDRLDUYFGL-UHFFFAOYSA-N
XLogP3.01
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylphenyl)methanol
CID 63900331
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-pyrazin-2-ylmethanol
CID 63970261
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methyltriazol-4-yl)methanol
CID 114684944
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(cyclohexen-1-yl)methanol
CID 106651073
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-[(1E)-cycloocten-1-yl]methanol
CID 106651072
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
sodium (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethanesulfonate
CID 103573910
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol?
The IUPAC name of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol (CID 115373693) is (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol.
What is the SMILES notation for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol?
The canonical SMILES for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol is Cc1cncc(C(O)c2cc(Br)c3c(c2)OCCO3)c1.
What is the InChIKey of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol?
The InChIKey is DLACQDRLDUYFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-9-4-11(8-17-7-9)14(18)10-5-12(16)15-13(6-10)19-2-3-20-15/h4-8,14,18H,2-3H2,1H3.
What are the key properties of (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol?
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol has a molecular weight of 336.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methyl-3-pyridinyl)methanol is sourced from PubChem (CID 115373693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).