4-[(4-bromophenyl)methyl]oxane-4-carbonitrile

C13H14BrNO — CID 65394794

IUPAC4-[(4-bromophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H14BrNO/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1-4H,5-9H2
InChIKeyBXOUKACQQAAYGT-UHFFFAOYSA-N
MW280.16 g/mol
LogP3.31
Rot. Bonds2

About 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile

4-[(4-bromophenyl)methyl]oxane-4-carbonitrile (PubChem CID 65394794) has the molecular formula C13H14BrNO and a molecular weight of 280.16 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]oxane-4-carbonitrile
PubChem CID65394794
Molecular FormulaC13H14BrNO
Molecular Weight280.16 g/mol
Exact Mass279.03
IUPAC Name4-[(4-bromophenyl)methyl]oxane-4-carbonitrile
SMILESN#CC1(Cc2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C13H14BrNO/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1-4H,5-9H2
InChIKeyBXOUKACQQAAYGT-UHFFFAOYSA-N
XLogP3.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)methyl]-4-tert-butylcyclohexane-1-carbonitrile
CID 65401842
4-[(4-chloro-3-fluorophenyl)methyl]oxane-4-carbonitrile
CID 107898496
3-[2-(4-bromophenoxy)ethyl]oxolane-3-carbonitrile
CID 65393555
4-[(2,3-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65377047
4-[(4-bromo-2-fluorophenyl)sulfanylmethyl]oxane-4-carbonitrile
CID 156684421
4-[(3-nitrophenyl)methyl]oxane-4-carbonitrile
CID 65377044
1-[(4-iodophenyl)methyl]cyclopentane-1-carbonitrile
CID 65490985
4-[(2,4-difluorophenyl)methyl]oxane-4-carbonitrile
CID 65395002
4-[(2,5-dichlorophenyl)methyl]oxane-4-carbonitrile
CID 65393550
4-[(2,4,6-trimethylphenyl)methyl]oxane-4-carbonitrile
CID 65395205
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(4-hydroxyphenyl)methyl]cyclooctane-1-carbonitrile
CID 80602331

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile (CID 65394794) is 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile is N#CC1(Cc2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile?
The InChIKey is BXOUKACQQAAYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO/c14-12-3-1-11(2-4-12)9-13(10-15)5-7-16-8-6-13/h1-4H,5-9H2.
What are the key properties of 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile?
4-[(4-bromophenyl)methyl]oxane-4-carbonitrile has a molecular weight of 280.16 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]oxane-4-carbonitrile is sourced from PubChem (CID 65394794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).