2-(6-bromo-3-methylquinolin-2-yl)acetonitrile

C12H9BrN2 — CID 84638449

IUPAC2-(6-bromo-3-methylquinolin-2-yl)acetonitrile
SMILESCc1cc2cc(Br)ccc2nc1CC#N
InChIInChI=1S/C12H9BrN2/c1-8-6-9-7-10(13)2-3-12(9)15-11(8)4-5-14/h2-3,6-7H,4H2,1H3
InChIKeyZSNXAECIPFTMGE-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.37
Rot. Bonds1

About 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile

2-(6-bromo-3-methylquinolin-2-yl)acetonitrile (PubChem CID 84638449) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-3-methylquinolin-2-yl)acetonitrile
PubChem CID84638449
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name2-(6-bromo-3-methylquinolin-2-yl)acetonitrile
SMILESCc1cc2cc(Br)ccc2nc1CC#N
InChIInChI=1S/C12H9BrN2/c1-8-6-9-7-10(13)2-3-12(9)15-11(8)4-5-14/h2-3,6-7H,4H2,1H3
InChIKeyZSNXAECIPFTMGE-UHFFFAOYSA-N
XLogP3.37
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile (CID 84638449) is 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile is Cc1cc2cc(Br)ccc2nc1CC#N.
What is the InChIKey of 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile?
The InChIKey is ZSNXAECIPFTMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-8-6-9-7-10(13)2-3-12(9)15-11(8)4-5-14/h2-3,6-7H,4H2,1H3.
What are the key properties of 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile?
2-(6-bromo-3-methylquinolin-2-yl)acetonitrile has a molecular weight of 261.12 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-methylquinolin-2-yl)acetonitrile is sourced from PubChem (CID 84638449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).