4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one

C12H5Cl2F2N3O3 — CID 178072836

IUPAC4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(Cl)ccc(-c3cnc(OC(F)F)c(Cl)n3)c2o1
InChIInChI=1S/C12H5Cl2F2N3O3/c13-5-2-1-4(8-7(5)19-12(20)21-8)6-3-17-10(9(14)18-6)22-11(15)16/h1-3,11H,(H,19,20)
InChIKeyKEXOHRWQSYKNKX-UHFFFAOYSA-N
MW348.09 g/mol
LogP3.49
Rot. Bonds3

About 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one

4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 178072836) has the molecular formula C12H5Cl2F2N3O3 and a molecular weight of 348.09 g/mol. Its IUPAC name is 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one
PubChem CID178072836
Molecular FormulaC12H5Cl2F2N3O3
Molecular Weight348.09 g/mol
Exact Mass346.97
IUPAC Name4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2c(Cl)ccc(-c3cnc(OC(F)F)c(Cl)n3)c2o1
InChIInChI=1S/C12H5Cl2F2N3O3/c13-5-2-1-4(8-7(5)19-12(20)21-8)6-3-17-10(9(14)18-6)22-11(15)16/h1-3,11H,(H,19,20)
InChIKeyKEXOHRWQSYKNKX-UHFFFAOYSA-N
XLogP3.49
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.09
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one (CID 178072836) is 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2c(Cl)ccc(-c3cnc(OC(F)F)c(Cl)n3)c2o1.
What is the InChIKey of 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is KEXOHRWQSYKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5Cl2F2N3O3/c13-5-2-1-4(8-7(5)19-12(20)21-8)6-3-17-10(9(14)18-6)22-11(15)16/h1-3,11H,(H,19,20).
What are the key properties of 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one?
4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 348.09 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[6-chloro-5-(difluoromethoxy)pyrazin-2-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 178072836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).