2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile

C13H14BrNO — CID 84811733

IUPAC2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile
SMILESN#CCc1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C13H14BrNO/c14-12-8-9-4-2-1-3-5-10(9)11(6-7-15)13(12)16/h8,16H,1-6H2
InChIKeyZJEIEEDJSZVIQY-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.49
Rot. Bonds1

About 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile

2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile (PubChem CID 84811733) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile
PubChem CID84811733
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile
SMILESN#CCc1c(O)c(Br)cc2c1CCCCC2
InChIInChI=1S/C13H14BrNO/c14-12-8-9-4-2-1-3-5-10(9)11(6-7-15)13(12)16/h8,16H,1-6H2
InChIKeyZJEIEEDJSZVIQY-UHFFFAOYSA-N
XLogP3.49
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile?
The IUPAC name of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile (CID 84811733) is 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile?
The canonical SMILES for 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile is N#CCc1c(O)c(Br)cc2c1CCCCC2.
What is the InChIKey of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile?
The InChIKey is ZJEIEEDJSZVIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-12-8-9-4-2-1-3-5-10(9)11(6-7-15)13(12)16/h8,16H,1-6H2.
What are the key properties of 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile?
2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile is sourced from PubChem (CID 84811733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).