2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile

C11H10BrNO2 — CID 84808158

IUPAC2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCCc1c(CC#N)cc2c(c1Br)OCO2
InChIInChI=1S/C11H10BrNO2/c1-2-8-7(3-4-13)5-9-11(10(8)12)15-6-14-9/h5H,2-3,6H2,1H3
InChIKeyMNCWALFLXKMDDQ-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.81
Rot. Bonds2

About 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile

2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile (PubChem CID 84808158) has the molecular formula C11H10BrNO2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
PubChem CID84808158
Molecular FormulaC11H10BrNO2
Molecular Weight268.11 g/mol
Exact Mass266.99
IUPAC Name2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
SMILESCCc1c(CC#N)cc2c(c1Br)OCO2
InChIInChI=1S/C11H10BrNO2/c1-2-8-7(3-4-13)5-9-11(10(8)12)15-6-14-9/h5H,2-3,6H2,1H3
InChIKeyMNCWALFLXKMDDQ-UHFFFAOYSA-N
XLogP2.81
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
2-(6-chloro-7-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84780937
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
2-(4-bromo-7-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 53465742
2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 117460829
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
2-amino-2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetic acid
CID 117486092
N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117464987
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
2-(4-methyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84766833
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile?
The IUPAC name of 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile (CID 84808158) is 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile?
The canonical SMILES for 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile is CCc1c(CC#N)cc2c(c1Br)OCO2.
What is the InChIKey of 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile?
The InChIKey is MNCWALFLXKMDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2/c1-2-8-7(3-4-13)5-9-11(10(8)12)15-6-14-9/h5H,2-3,6H2,1H3.
What are the key properties of 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile?
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile has a molecular weight of 268.11 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile is sourced from PubChem (CID 84808158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).