2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile

C12H12BrN — CID 83693245

IUPAC2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile
SMILESN#CCC1CCCc2cc(Br)ccc21
InChIInChI=1S/C12H12BrN/c13-11-4-5-12-9(6-7-14)2-1-3-10(12)8-11/h4-5,8-9H,1-3,6H2
InChIKeyFEKGSVSIIWPWBH-UHFFFAOYSA-N
MW250.14 g/mol
LogP3.78
Rot. Bonds1

About 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile

2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile (PubChem CID 83693245) has the molecular formula C12H12BrN and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile
PubChem CID83693245
Molecular FormulaC12H12BrN
Molecular Weight250.14 g/mol
Exact Mass249.02
IUPAC Name2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile
SMILESN#CCC1CCCc2cc(Br)ccc21
InChIInChI=1S/C12H12BrN/c13-11-4-5-12-9(6-7-14)2-1-3-10(12)8-11/h4-5,8-9H,1-3,6H2
InChIKeyFEKGSVSIIWPWBH-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile (CID 83693245) is 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile is N#CCC1CCCc2cc(Br)ccc21.
What is the InChIKey of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile?
The InChIKey is FEKGSVSIIWPWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN/c13-11-4-5-12-9(6-7-14)2-1-3-10(12)8-11/h4-5,8-9H,1-3,6H2.
What are the key properties of 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile?
2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile has a molecular weight of 250.14 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)acetonitrile is sourced from PubChem (CID 83693245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).