7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione

C14H17NO6 — CID 59680689

IUPAC7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione
SMILESCCOC(COc1ccc2c(=O)[nH]c(=O)oc2c1)OCC
InChIInChI=1S/C14H17NO6/c1-3-18-12(19-4-2)8-20-9-5-6-10-11(7-9)21-14(17)15-13(10)16/h5-7,12H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyJPYXEHMQVUIBOK-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.26
Rot. Bonds7

About 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione

7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione (PubChem CID 59680689) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione.

Molecular Properties

Compound Name7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione
PubChem CID59680689
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione
SMILESCCOC(COc1ccc2c(=O)[nH]c(=O)oc2c1)OCC
InChIInChI=1S/C14H17NO6/c1-3-18-12(19-4-2)8-20-9-5-6-10-11(7-9)21-14(17)15-13(10)16/h5-7,12H,3-4,8H2,1-2H3,(H,15,16,17)
InChIKeyJPYXEHMQVUIBOK-UHFFFAOYSA-N
XLogP1.26
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2,4-dioxo-1,3-benzoxazin-6-yl) ethyl carbonate
CID 165352900
3-ethyl-4-methyl-7-(2-methylpropoxy)chromen-2-one
CID 4081676
3-(2,2-diethoxyethoxy)aniline
CID 81089807
4-(chloromethyl)-7-ethoxychromen-2-one
CID 71339287
2-(aminomethyl)-7-ethoxychromen-4-one;hydrochloride
CID 82020833
(1S)-1-[4-(2,2-diethoxyethoxy)phenyl]ethanol
CID 104928926
7-ethoxy-3H-[1,3]oxazolo[4,5-c]quinolin-2-one
CID 22765617
7-[2-(dimethylamino)ethoxy]-2-methylchromen-4-one
CID 110174145
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
9-(hydroxymethoxy)-6H-[1]benzofuro[3,2-c]isoquinolin-5-one
CID 46865695
6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
7-ethoxy-4-phenylchromen-2-one
CID 678937

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione?
The IUPAC name of 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione (CID 59680689) is 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione.
What is the SMILES notation for 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione?
The canonical SMILES for 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione is CCOC(COc1ccc2c(=O)[nH]c(=O)oc2c1)OCC.
What is the InChIKey of 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione?
The InChIKey is JPYXEHMQVUIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-3-18-12(19-4-2)8-20-9-5-6-10-11(7-9)21-14(17)15-13(10)16/h5-7,12H,3-4,8H2,1-2H3,(H,15,16,17).
What are the key properties of 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione?
7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione has a molecular weight of 295.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-diethoxyethoxy)-1,3-benzoxazine-2,4-dione is sourced from PubChem (CID 59680689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).