3-bromo-4-(oxetan-3-yl)benzonitrile

C10H8BrNO — CID 130720957

IUPAC3-bromo-4-(oxetan-3-yl)benzonitrile
SMILESN#Cc1ccc(C2COC2)c(Br)c1
InChIInChI=1S/C10H8BrNO/c11-10-3-7(4-12)1-2-9(10)8-5-13-6-8/h1-3,8H,5-6H2
InChIKeyADTJFRRYGFNXPN-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.43
Rot. Bonds1

About 3-bromo-4-(oxetan-3-yl)benzonitrile

3-bromo-4-(oxetan-3-yl)benzonitrile (PubChem CID 130720957) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 3-bromo-4-(oxetan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(oxetan-3-yl)benzonitrile
PubChem CID130720957
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name3-bromo-4-(oxetan-3-yl)benzonitrile
SMILESN#Cc1ccc(C2COC2)c(Br)c1
InChIInChI=1S/C10H8BrNO/c11-10-3-7(4-12)1-2-9(10)8-5-13-6-8/h1-3,8H,5-6H2
InChIKeyADTJFRRYGFNXPN-UHFFFAOYSA-N
XLogP2.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-methylphenyl)oxetane
CID 172992066
3-methyl-4-(oxan-3-yl)benzonitrile
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CID 26598355
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
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1-hydroxy-1,3-dihydro-2-benzofuran-5-carbonitrile
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(2-bromo-4-ethynylphenyl)cycloheptane
CID 54072483
3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
3-bromo-4-[(3-hydroxyoxolan-3-yl)methylamino]benzonitrile
CID 103865995
3-bromo-4-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]benzonitrile
CID 115418275
3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile
CID 66886510
3-(oxan-3-yl)benzonitrile
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3-bromo-4-[(3-hydroxycyclobutyl)amino]benzonitrile
CID 82798190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxetan-3-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(oxetan-3-yl)benzonitrile (CID 130720957) is 3-bromo-4-(oxetan-3-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(oxetan-3-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(oxetan-3-yl)benzonitrile is N#Cc1ccc(C2COC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxetan-3-yl)benzonitrile?
The InChIKey is ADTJFRRYGFNXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-10-3-7(4-12)1-2-9(10)8-5-13-6-8/h1-3,8H,5-6H2.
What are the key properties of 3-bromo-4-(oxetan-3-yl)benzonitrile?
3-bromo-4-(oxetan-3-yl)benzonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxetan-3-yl)benzonitrile is sourced from PubChem (CID 130720957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).