7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one

C12H6ClNO2S — CID 17390922

IUPAC7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one
SMILESO=c1nc(-c2cccs2)oc2cc(Cl)ccc12
InChIInChI=1S/C12H6ClNO2S/c13-7-3-4-8-9(6-7)16-12(14-11(8)15)10-2-1-5-17-10/h1-6H
InChIKeyYKHMCTDTIJGGCS-UHFFFAOYSA-N
MW263.70 g/mol
LogP3.57
Rot. Bonds1

About 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one

7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one (PubChem CID 17390922) has the molecular formula C12H6ClNO2S and a molecular weight of 263.70 g/mol. Its IUPAC name is 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one
PubChem CID17390922
Molecular FormulaC12H6ClNO2S
Molecular Weight263.70 g/mol
Exact Mass262.98
IUPAC Name7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one
SMILESO=c1nc(-c2cccs2)oc2cc(Cl)ccc12
InChIInChI=1S/C12H6ClNO2S/c13-7-3-4-8-9(6-7)16-12(14-11(8)15)10-2-1-5-17-10/h1-6H
InChIKeyYKHMCTDTIJGGCS-UHFFFAOYSA-N
XLogP3.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one?
The IUPAC name of 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one (CID 17390922) is 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one.
What is the SMILES notation for 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one?
The canonical SMILES for 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one is O=c1nc(-c2cccs2)oc2cc(Cl)ccc12.
What is the InChIKey of 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one?
The InChIKey is YKHMCTDTIJGGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2S/c13-7-3-4-8-9(6-7)16-12(14-11(8)15)10-2-1-5-17-10/h1-6H.
What are the key properties of 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one?
7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one has a molecular weight of 263.70 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-thiophen-2-yl-1,3-benzoxazin-4-one is sourced from PubChem (CID 17390922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).