2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C14H14BrNO — CID 65392945

IUPAC2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cc2)CC2CCC1O2
InChIInChI=1S/C14H14BrNO/c15-11-3-1-10(2-4-11)7-14(9-16)8-12-5-6-13(14)17-12/h1-4,12-13H,5-8H2
InChIKeyWKUNXPAHKKNBQI-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.45
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 65392945) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID65392945
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cc2)CC2CCC1O2
InChIInChI=1S/C14H14BrNO/c15-11-3-1-10(2-4-11)7-14(9-16)8-12-5-6-13(14)17-12/h1-4,12-13H,5-8H2
InChIKeyWKUNXPAHKKNBQI-UHFFFAOYSA-N
XLogP3.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 65392945) is 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is N#CC1(Cc2ccc(Br)cc2)CC2CCC1O2.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is WKUNXPAHKKNBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c15-11-3-1-10(2-4-11)7-14(9-16)8-12-5-6-13(14)17-12/h1-4,12-13H,5-8H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 292.18 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 65392945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).