6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile

C8H2BrClN2O — CID 165455606

IUPAC6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2c(Cl)cc(Br)cc2o1
InChIInChI=1S/C8H2BrClN2O/c9-4-1-5(10)8-6(2-4)13-7(3-11)12-8/h1-2H
InChIKeyCPXRQDSKXVQVPT-UHFFFAOYSA-N
MW257.47 g/mol
LogP3.12
Rot. Bonds

About 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile

6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile (PubChem CID 165455606) has the molecular formula C8H2BrClN2O and a molecular weight of 257.47 g/mol. Its IUPAC name is 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile.

Molecular Properties

Compound Name6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile
PubChem CID165455606
Molecular FormulaC8H2BrClN2O
Molecular Weight257.47 g/mol
Exact Mass255.90
IUPAC Name6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile
SMILESN#Cc1nc2c(Cl)cc(Br)cc2o1
InChIInChI=1S/C8H2BrClN2O/c9-4-1-5(10)8-6(2-4)13-7(3-11)12-8/h1-2H
InChIKeyCPXRQDSKXVQVPT-UHFFFAOYSA-N
XLogP3.12
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile?
The IUPAC name of 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile (CID 165455606) is 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile.
What is the SMILES notation for 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile?
The canonical SMILES for 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile is N#Cc1nc2c(Cl)cc(Br)cc2o1.
What is the InChIKey of 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile?
The InChIKey is CPXRQDSKXVQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrClN2O/c9-4-1-5(10)8-6(2-4)13-7(3-11)12-8/h1-2H.
What are the key properties of 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile?
6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile has a molecular weight of 257.47 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-1,3-benzoxazole-2-carbonitrile is sourced from PubChem (CID 165455606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).