2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile

C11H10BrNO2 — CID 16638872

IUPAC2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
SMILESCC1COc2cc(Br)c(CC#N)cc2O1
InChIInChI=1S/C11H10BrNO2/c1-7-6-14-10-5-9(12)8(2-3-13)4-11(10)15-7/h4-5,7H,2,6H2,1H3
InChIKeyJZLXCJVHVVXQLJ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.67
Rot. Bonds1

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

2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile (PubChem CID 16638872) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
PubChem CID16638872
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
SMILESCC1COc2cc(Br)c(CC#N)cc2O1
InChIInChI=1S/C11H10BrNO2/c1-7-6-14-10-5-9(12)8(2-3-13)4-11(10)15-7/h4-5,7H,2,6H2,1H3
InChIKeyJZLXCJVHVVXQLJ-UHFFFAOYSA-N
XLogP2.67
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-fluoro-2-methyl-2,3-dihydro-1,4-benzodioxine
CID 177148105
2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
CID 84804529
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
CID 84811717
(6-chloro-3-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 170357968
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
2-methyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 23175924
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062
ethane;6-fluoro-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 144624453
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
(2R)-5-bromo-7-iodo-2-methyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine
CID 172560519

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile (CID 16638872) is 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile is CC1COc2cc(Br)c(CC#N)cc2O1.
What is the InChIKey of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The InChIKey is JZLXCJVHVVXQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7-6-14-10-5-9(12)8(2-3-13)4-11(10)15-7/h4-5,7H,2,6H2,1H3.
What are the key properties of 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile is sourced from PubChem (CID 16638872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).