tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate

C12H11Cl2NO3 — CID 10902274

IUPACtert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1onc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C12H11Cl2NO3/c1-12(2,3)17-11(16)10-7-4-6(13)5-8(14)9(7)15-18-10/h4-5H,1-3H3
InChIKeyLHFUJZYIQMQSBM-UHFFFAOYSA-N
MW288.13 g/mol
LogP4.09
Rot. Bonds1

About tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate

tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate (PubChem CID 10902274) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate
PubChem CID10902274
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Nametert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1onc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C12H11Cl2NO3/c1-12(2,3)17-11(16)10-7-4-6(13)5-8(14)9(7)15-18-10/h4-5H,1-3H3
InChIKeyLHFUJZYIQMQSBM-UHFFFAOYSA-N
XLogP4.09
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate?
The IUPAC name of tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate (CID 10902274) is tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate.
What is the SMILES notation for tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate?
The canonical SMILES for tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate is CC(C)(C)OC(=O)c1onc2c(Cl)cc(Cl)cc12.
What is the InChIKey of tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate?
The InChIKey is LHFUJZYIQMQSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-12(2,3)17-11(16)10-7-4-6(13)5-8(14)9(7)15-18-10/h4-5H,1-3H3.
What are the key properties of tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate?
tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate has a molecular weight of 288.13 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,7-dichloro-2,1-benzoxazole-3-carboxylate is sourced from PubChem (CID 10902274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).