2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile

C15H7BrCl2N2O — CID 19867746

IUPAC2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile
SMILESN#CCc1cc(Cl)cc2c(-c3ccc(Br)cc3Cl)onc12
InChIInChI=1S/C15H7BrCl2N2O/c16-9-1-2-11(13(18)6-9)15-12-7-10(17)5-8(3-4-19)14(12)20-21-15/h1-2,5-7H,3H2
InChIKeyHQLYWLYBBLXXRZ-UHFFFAOYSA-N
MW382.04 g/mol
LogP5.63
Rot. Bonds2

About 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile

2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile (PubChem CID 19867746) has the molecular formula C15H7BrCl2N2O and a molecular weight of 382.04 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile
PubChem CID19867746
Molecular FormulaC15H7BrCl2N2O
Molecular Weight382.04 g/mol
Exact Mass379.91
IUPAC Name2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile
SMILESN#CCc1cc(Cl)cc2c(-c3ccc(Br)cc3Cl)onc12
InChIInChI=1S/C15H7BrCl2N2O/c16-9-1-2-11(13(18)6-9)15-12-7-10(17)5-8(3-4-19)14(12)20-21-15/h1-2,5-7H,3H2
InChIKeyHQLYWLYBBLXXRZ-UHFFFAOYSA-N
XLogP5.63
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.04
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile?
The IUPAC name of 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile (CID 19867746) is 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile is N#CCc1cc(Cl)cc2c(-c3ccc(Br)cc3Cl)onc12.
What is the InChIKey of 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile?
The InChIKey is HQLYWLYBBLXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrCl2N2O/c16-9-1-2-11(13(18)6-9)15-12-7-10(17)5-8(3-4-19)14(12)20-21-15/h1-2,5-7H,3H2.
What are the key properties of 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile?
2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile has a molecular weight of 382.04 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-chlorophenyl)-5-chloro-2,1-benzoxazol-7-yl]acetonitrile is sourced from PubChem (CID 19867746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).