2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile

C11H11BrClNO2 — CID 129410988

IUPAC2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESCCOc1c([C@H](C)O)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C11H11BrClNO2/c1-3-16-11-7(6(2)15)4-9(13)8(5-14)10(11)12/h4,6,15H,3H2,1-2H3/t6-/m0/s1
InChIKeyUXLVYSFJUUTVSX-LURJTMIESA-N
MW304.57 g/mol
LogP3.43
Rot. Bonds3

About 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile

2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile (PubChem CID 129410988) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile
PubChem CID129410988
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile
SMILESCCOc1c([C@H](C)O)cc(Cl)c(C#N)c1Br
InChIInChI=1S/C11H11BrClNO2/c1-3-16-11-7(6(2)15)4-9(13)8(5-14)10(11)12/h4,6,15H,3H2,1-2H3/t6-/m0/s1
InChIKeyUXLVYSFJUUTVSX-LURJTMIESA-N
XLogP3.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile (CID 129410988) is 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile is CCOc1c([C@H](C)O)cc(Cl)c(C#N)c1Br.
What is the InChIKey of 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile?
The InChIKey is UXLVYSFJUUTVSX-LURJTMIESA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-3-16-11-7(6(2)15)4-9(13)8(5-14)10(11)12/h4,6,15H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile?
2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile has a molecular weight of 304.57 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-3-ethoxy-4-[(1S)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 129410988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).