ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate

C12H10ClNO4 — CID 166443613

IUPACethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C12H10ClNO4/c1-2-17-11(15)6-10-14-9-5-7(13)3-4-8(9)12(16)18-10/h3-5H,2,6H2,1H3
InChIKeyUIKZGLPVCBLPIL-UHFFFAOYSA-N
MW267.67 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate

ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate (PubChem CID 166443613) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate
PubChem CID166443613
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Nameethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(Cl)ccc2c(=O)o1
InChIInChI=1S/C12H10ClNO4/c1-2-17-11(15)6-10-14-9-5-7(13)3-4-8(9)12(16)18-10/h3-5H,2,6H2,1H3
InChIKeyUIKZGLPVCBLPIL-UHFFFAOYSA-N
XLogP1.95
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate?
The IUPAC name of ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate (CID 166443613) is ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate is CCOC(=O)Cc1nc2cc(Cl)ccc2c(=O)o1.
What is the InChIKey of ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate?
The InChIKey is UIKZGLPVCBLPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-2-17-11(15)6-10-14-9-5-7(13)3-4-8(9)12(16)18-10/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate?
ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate has a molecular weight of 267.67 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-chloro-4-oxo-3,1-benzoxazin-2-yl)acetate is sourced from PubChem (CID 166443613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).