2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile

C13H10BrNO — CID 712452

IUPAC2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
SMILESCOc1ccc2cc(Br)ccc2c1CC#N
InChIInChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3
InChIKeyGZBQPAVETVFEEX-UHFFFAOYSA-N
MW276.13 g/mol
LogP3.68
Rot. Bonds2

About 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile

2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile (PubChem CID 712452) has the molecular formula C13H10BrNO and a molecular weight of 276.13 g/mol. Its IUPAC name is 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
PubChem CID712452
Molecular FormulaC13H10BrNO
Molecular Weight276.13 g/mol
Exact Mass274.99
IUPAC Name2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
SMILESCOc1ccc2cc(Br)ccc2c1CC#N
InChIInChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3
InChIKeyGZBQPAVETVFEEX-UHFFFAOYSA-N
XLogP3.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile (CID 712452) is 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile is COc1ccc2cc(Br)ccc2c1CC#N.
What is the InChIKey of 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile?
The InChIKey is GZBQPAVETVFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3.
What are the key properties of 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile?
2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile has a molecular weight of 276.13 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile is sourced from PubChem (CID 712452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).