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

C8H3ClN2O — CID 84656709

IUPAC2-chloro-1,3-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2nc(Cl)oc2c1
InChIInChI=1S/C8H3ClN2O/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
InChIKeyZLSAQCPQVQLJCJ-UHFFFAOYSA-N
MW178.58 g/mol
LogP2.35
Rot. Bonds

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

2-chloro-1,3-benzoxazole-6-carbonitrile (PubChem CID 84656709) has the molecular formula C8H3ClN2O and a molecular weight of 178.58 g/mol. Its IUPAC name is 2-chloro-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-chloro-1,3-benzoxazole-6-carbonitrile
PubChem CID84656709
Molecular FormulaC8H3ClN2O
Molecular Weight178.58 g/mol
Exact Mass177.99
IUPAC Name2-chloro-1,3-benzoxazole-6-carbonitrile
SMILESN#Cc1ccc2nc(Cl)oc2c1
InChIInChI=1S/C8H3ClN2O/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
InChIKeyZLSAQCPQVQLJCJ-UHFFFAOYSA-N
XLogP2.35
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.58
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-chloro-1,3-benzoxazole-6-carbonitrile (CID 84656709) is 2-chloro-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-chloro-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-chloro-1,3-benzoxazole-6-carbonitrile is N#Cc1ccc2nc(Cl)oc2c1.
What is the InChIKey of 2-chloro-1,3-benzoxazole-6-carbonitrile?
The InChIKey is ZLSAQCPQVQLJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2O/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H.
What are the key properties of 2-chloro-1,3-benzoxazole-6-carbonitrile?
2-chloro-1,3-benzoxazole-6-carbonitrile has a molecular weight of 178.58 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 84656709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).