3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one

C11H6ClN3O2 — CID 58979565

IUPAC3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1-c1ccnc(Cl)n1
InChIInChI=1S/C11H6ClN3O2/c12-10-13-6-5-9(14-10)15-7-3-1-2-4-8(7)17-11(15)16/h1-6H
InChIKeyDXYLPQXSYURYIL-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.03
Rot. Bonds1

About 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one

3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one (PubChem CID 58979565) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one
PubChem CID58979565
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1-c1ccnc(Cl)n1
InChIInChI=1S/C11H6ClN3O2/c12-10-13-6-5-9(14-10)15-7-3-1-2-4-8(7)17-11(15)16/h1-6H
InChIKeyDXYLPQXSYURYIL-UHFFFAOYSA-N
XLogP2.03
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one (CID 58979565) is 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1-c1ccnc(Cl)n1.
What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one?
The InChIKey is DXYLPQXSYURYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c12-10-13-6-5-9(14-10)15-7-3-1-2-4-8(7)17-11(15)16/h1-6H.
What are the key properties of 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one?
3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one has a molecular weight of 247.64 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloropyrimidin-4-yl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 58979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).