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

C11H10BrNO2 — CID 117423660

IUPAC2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
SMILESCc1c(Br)cc2c(c1CC#N)OCCO2
InChIInChI=1S/C11H10BrNO2/c1-7-8(2-3-13)11-10(6-9(7)12)14-4-5-15-11/h6H,2,4-5H2,1H3
InChIKeyUKEWBODXHCRXRB-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.59
Rot. Bonds1

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

2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile (PubChem CID 117423660) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
PubChem CID117423660
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
SMILESCc1c(Br)cc2c(c1CC#N)OCCO2
InChIInChI=1S/C11H10BrNO2/c1-7-8(2-3-13)11-10(6-9(7)12)14-4-5-15-11/h6H,2,4-5H2,1H3
InChIKeyUKEWBODXHCRXRB-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)methanol
CID 117400769
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
3-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117484732
2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 84778202
2-(5-bromo-2-hydroxy-3,6-dimethylphenyl)acetonitrile
CID 84800308
(7-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84713196
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
O-[2-(7-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117464904
5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile (CID 117423660) is 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile is Cc1c(Br)cc2c(c1CC#N)OCCO2.
What is the InChIKey of 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
The InChIKey is UKEWBODXHCRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-7-8(2-3-13)11-10(6-9(7)12)14-4-5-15-11/h6H,2,4-5H2,1H3.
What are the key properties of 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile?
2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile is sourced from PubChem (CID 117423660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).