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

C10H8BrNO2 — CID 84804529

IUPAC2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Br)COCO2
InChIInChI=1S/C10H8BrNO2/c11-9-3-8-5-13-6-14-10(8)4-7(9)1-2-12/h3-4H,1,5-6H2
InChIKeyYWOZYQZSQFMBSF-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.38
Rot. Bonds1

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

2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile (PubChem CID 84804529) has the molecular formula C10H8BrNO2 and a molecular weight of 254.08 g/mol. Its IUPAC name is 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
PubChem CID84804529
Molecular FormulaC10H8BrNO2
Molecular Weight254.08 g/mol
Exact Mass252.97
IUPAC Name2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Br)COCO2
InChIInChI=1S/C10H8BrNO2/c11-9-3-8-5-13-6-14-10(8)4-7(9)1-2-12/h3-4H,1,5-6H2
InChIKeyYWOZYQZSQFMBSF-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145
1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol
CID 117434900
2-(6-bromo-2-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 16638872
2-(6-bromospiro[1,3-benzodioxole-2,1'-cyclobutane]-5-yl)acetonitrile
CID 84811717
2-(4H-1,3-benzodioxin-6-yl)acetonitrile;2-(4-hydroxyphenyl)acetonitrile;methane
CID 161130958
2-(6-bromo-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117463067
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158
6,7-dichloro-4H-1,3-benzodioxine
CID 90695645
2-(4-amino-2-bromo-5-methylphenyl)acetonitrile
CID 131271639
N-[(6-fluoro-4H-1,3-benzodioxin-7-yl)methyl]hydroxylamine
CID 117288231
2-(2-bromo-5-chloro-4-methylphenyl)acetonitrile
CID 131590778
2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile (CID 84804529) is 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile is N#CCc1cc2c(cc1Br)COCO2.
What is the InChIKey of 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile?
The InChIKey is YWOZYQZSQFMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2/c11-9-3-8-5-13-6-14-10(8)4-7(9)1-2-12/h3-4H,1,5-6H2.
What are the key properties of 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile?
2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile is sourced from PubChem (CID 84804529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).