ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate

C12H12ClNO4 — CID 3240998

IUPACethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4/c1-2-17-12(16)6-14-9-5-8(13)3-4-10(9)18-7-11(14)15/h3-5H,2,6-7H2,1H3
InChIKeyNZGHBJWHNJXJHE-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.63
Rot. Bonds3

About ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate

ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 3240998) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID3240998
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Nameethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCCOC(=O)CN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4/c1-2-17-12(16)6-14-9-5-8(13)3-4-10(9)18-7-11(14)15/h3-5H,2,6-7H2,1H3
InChIKeyNZGHBJWHNJXJHE-UHFFFAOYSA-N
XLogP1.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-Chloro-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-propionic acid
CID 2757392
6-Chloro-2H-1,4-benzoxazin-3(4H)-one
CID 309259
4-(4-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1088409
2H-1,4-Benzoxazin-3(4H)-one, 6-chloro-2-methyl-
CID 22035
2H-1,4-Benzoxazin-3(4H)-one,4-methyl-
CID 89032
(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 2735705
(6-chloro-5,7-dimethyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 16495696
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2994400
[(2Z)-2-(3-chlorobenzylidene)-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl]acetic acid
CID 24761570
2-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)-N-(2-methylphenyl)acetamide
CID 954220
methyl (6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 3163338
4-(2-Chloro-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 655620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 3240998) is ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate is CCOC(=O)CN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is NZGHBJWHNJXJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-2-17-12(16)6-14-9-5-8(13)3-4-10(9)18-7-11(14)15/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate?
ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 269.68 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 3240998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).