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

C10H8BrNO2 — CID 75481902

IUPAC2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
SMILESN#CCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C10H8BrNO2/c11-8-5-7(1-2-12)6-9-10(8)14-4-3-13-9/h5-6H,1,3-4H2
InChIKeyBDWOWSKYNMHXST-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.29
Rot. Bonds1

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

2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile (PubChem CID 75481902) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
PubChem CID75481902
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
SMILESN#CCc1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C10H8BrNO2/c11-8-5-7(1-2-12)6-9-10(8)14-4-3-13-9/h5-6H,1,3-4H2
InChIKeyBDWOWSKYNMHXST-UHFFFAOYSA-N
XLogP2.29
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
2-(7-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)acetonitrile
CID 117423660
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetonitrile
CID 84789371
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2,2-dimethylpropanenitrile
CID 104587144
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-phenylmethanamine
CID 43326701
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pent-3-yn-1-amine
CID 116643234

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile (CID 75481902) is 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile is N#CCc1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
The InChIKey is BDWOWSKYNMHXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-8-5-7(1-2-12)6-9-10(8)14-4-3-13-9/h5-6H,1,3-4H2.
What are the key properties of 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile?
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile is sourced from PubChem (CID 75481902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).