3-(4-bromophenyl)-3-hydroxypropanenitrile

C9H8BrNO — CID 10857133

IUPAC3-(4-bromophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKeyQBIXYALEBZJFSR-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.40
Rot. Bonds2

About 3-(4-bromophenyl)-3-hydroxypropanenitrile

3-(4-bromophenyl)-3-hydroxypropanenitrile (PubChem CID 10857133) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-hydroxypropanenitrile
PubChem CID10857133
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name3-(4-bromophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2
InChIKeyQBIXYALEBZJFSR-UHFFFAOYSA-N
XLogP2.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(4-bromophenyl)-3-hydroxypropanenitrile (CID 10857133) is 3-(4-bromophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-3-hydroxypropanenitrile is N#CCC(O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-hydroxypropanenitrile?
The InChIKey is QBIXYALEBZJFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4,9,12H,5H2.
What are the key properties of 3-(4-bromophenyl)-3-hydroxypropanenitrile?
3-(4-bromophenyl)-3-hydroxypropanenitrile has a molecular weight of 226.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 10857133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).