tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C16H20ClNO4 — CID 138634258

IUPACtert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cc2c(c(C)c1Cl)N(CC(=O)OC(C)(C)C)C(=O)CO2
InChIInChI=1S/C16H20ClNO4/c1-9-6-11-15(10(2)14(9)17)18(12(19)8-21-11)7-13(20)22-16(3,4)5/h6H,7-8H2,1-5H3
InChIKeyZXGUDWPNVNIVOT-UHFFFAOYSA-N
MW325.79 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate

tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 138634258) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID138634258
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nametert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCc1cc2c(c(C)c1Cl)N(CC(=O)OC(C)(C)C)C(=O)CO2
InChIInChI=1S/C16H20ClNO4/c1-9-6-11-15(10(2)14(9)17)18(12(19)8-21-11)7-13(20)22-16(3,4)5/h6H,7-8H2,1-5H3
InChIKeyZXGUDWPNVNIVOT-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 138634258) is tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is Cc1cc2c(c(C)c1Cl)N(CC(=O)OC(C)(C)C)C(=O)CO2.
What is the InChIKey of tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is ZXGUDWPNVNIVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-9-6-11-15(10(2)14(9)17)18(12(19)8-21-11)7-13(20)22-16(3,4)5/h6H,7-8H2,1-5H3.
What are the key properties of tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 325.79 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-5,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 138634258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).