1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one

C15H11ClN2O2 — CID 157390114

IUPAC1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one
SMILESO=C(Cc1ccc(Cl)cc1)Cc1ccc2nonc2c1
InChIInChI=1S/C15H11ClN2O2/c16-12-4-1-10(2-5-12)7-13(19)8-11-3-6-14-15(9-11)18-20-17-14/h1-6,9H,7-8H2
InChIKeyBLXDJUDCJZGOOV-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.23
Rot. Bonds4

About 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one

1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one (PubChem CID 157390114) has the molecular formula C15H11ClN2O2 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one
PubChem CID157390114
Molecular FormulaC15H11ClN2O2
Molecular Weight286.72 g/mol
Exact Mass286.05
IUPAC Name1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one
SMILESO=C(Cc1ccc(Cl)cc1)Cc1ccc2nonc2c1
InChIInChI=1S/C15H11ClN2O2/c16-12-4-1-10(2-5-12)7-13(19)8-11-3-6-14-15(9-11)18-20-17-14/h1-6,9H,7-8H2
InChIKeyBLXDJUDCJZGOOV-UHFFFAOYSA-N
XLogP3.23
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one (CID 157390114) is 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one is O=C(Cc1ccc(Cl)cc1)Cc1ccc2nonc2c1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one?
The InChIKey is BLXDJUDCJZGOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2/c16-12-4-1-10(2-5-12)7-13(19)8-11-3-6-14-15(9-11)18-20-17-14/h1-6,9H,7-8H2.
What are the key properties of 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one?
1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one has a molecular weight of 286.72 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-yl)-3-(4-chlorophenyl)propan-2-one is sourced from PubChem (CID 157390114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).