2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile

C12H12BrN — CID 84803876

IUPAC2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
SMILESN#CCc1cc(Br)c2c(c1)CCCC2
InChIInChI=1S/C12H12BrN/c13-12-8-9(5-6-14)7-10-3-1-2-4-11(10)12/h7-8H,1-5H2
InChIKeyHARYNOKBQXJALD-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.39
Rot. Bonds1

About 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile

2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile (PubChem CID 84803876) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
PubChem CID84803876
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile
SMILESN#CCc1cc(Br)c2c(c1)CCCC2
InChIInChI=1S/C12H12BrN/c13-12-8-9(5-6-14)7-10-3-1-2-4-11(10)12/h7-8H,1-5H2
InChIKeyHARYNOKBQXJALD-UHFFFAOYSA-N
XLogP3.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile?
The IUPAC name of 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile (CID 84803876) is 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile?
The canonical SMILES for 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile is N#CCc1cc(Br)c2c(c1)CCCC2.
What is the InChIKey of 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile?
The InChIKey is HARYNOKBQXJALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c13-12-8-9(5-6-14)7-10-3-1-2-4-11(10)12/h7-8H,1-5H2.
What are the key properties of 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile?
2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile has a molecular weight of 250.14 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)acetonitrile is sourced from PubChem (CID 84803876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).