ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate

C12H15NO5 — CID 58891635

IUPACethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate
SMILESCCOC(=O)Cn1c2c(c(=O)oc1=O)CCCC2
InChIInChI=1S/C12H15NO5/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)18-12(13)16/h2-7H2,1H3
InChIKeyKPHKCAXRHLFURU-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.24
Rot. Bonds3

About ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate

ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate (PubChem CID 58891635) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate
PubChem CID58891635
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate
SMILESCCOC(=O)Cn1c2c(c(=O)oc1=O)CCCC2
InChIInChI=1S/C12H15NO5/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)18-12(13)16/h2-7H2,1H3
InChIKeyKPHKCAXRHLFURU-UHFFFAOYSA-N
XLogP0.24
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(4,5-dimethyl-2,6-dioxo-1,3-oxazin-3-yl)acetate
CID 58891637
ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl)acetate
CID 10729473
ethyl 2-(9-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-4-yl)acetate
CID 102538467
ethyl 2-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)acetate
CID 58564131
ethyl 2-(2,5-dioxo-7,8-dihydro-6H-quinolin-1-yl)acetate
CID 81108822
ethyl 2-[2-methyl-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]pyrrol-1-yl]acetate
CID 45255637
ethane;ethyl 2-[2-methyl-3-[[4-(methylamino)phenyl]methyl]-4,5,6,7-tetrahydroindol-1-yl]acetate;hexane;thiohypoiodous acid
CID 143971505
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
ethyl 2-(azocan-1-yl)acetate
CID 25219274
ethyl 2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetate
CID 58788309
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
ethyl 2-[2-[(4-methoxyphenyl)methyl]-4,6-dioxopyrazolo[3,4-d][1,3]oxazin-7-yl]acetate
CID 58891591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate?
The IUPAC name of ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate (CID 58891635) is ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate is CCOC(=O)Cn1c2c(c(=O)oc1=O)CCCC2.
What is the InChIKey of ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate?
The InChIKey is KPHKCAXRHLFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-17-10(14)7-13-9-6-4-3-5-8(9)11(15)18-12(13)16/h2-7H2,1H3.
What are the key properties of ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate?
ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate has a molecular weight of 253.25 g/mol, XLogP of 0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dioxo-5,6,7,8-tetrahydro-3,1-benzoxazin-1-yl)acetate is sourced from PubChem (CID 58891635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).