2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile

C11H11BrN2 — CID 135388257

IUPAC2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile
SMILESN#CCc1c(Br)ccc2c1CCCN2
InChIInChI=1S/C11H11BrN2/c12-10-3-4-11-9(2-1-7-14-11)8(10)5-6-13/h3-4,14H,1-2,5,7H2
InChIKeyKJUSBJSMYZYLJM-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.87
Rot. Bonds1

About 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile

2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile (PubChem CID 135388257) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile
PubChem CID135388257
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile
SMILESN#CCc1c(Br)ccc2c1CCCN2
InChIInChI=1S/C11H11BrN2/c12-10-3-4-11-9(2-1-7-14-11)8(10)5-6-13/h3-4,14H,1-2,5,7H2
InChIKeyKJUSBJSMYZYLJM-UHFFFAOYSA-N
XLogP2.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile (CID 135388257) is 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile is N#CCc1c(Br)ccc2c1CCCN2.
What is the InChIKey of 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile?
The InChIKey is KJUSBJSMYZYLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-10-3-4-11-9(2-1-7-14-11)8(10)5-6-13/h3-4,14H,1-2,5,7H2.
What are the key properties of 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile?
2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,2,3,4-tetrahydroquinolin-5-yl)acetonitrile is sourced from PubChem (CID 135388257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).