methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate

C15H19NO6 — CID 94762694

IUPACmethyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
SMILESCCCOc1cc(CO)cc2c1OCC(=O)N2CC(=O)OC
InChIInChI=1S/C15H19NO6/c1-3-4-21-12-6-10(8-17)5-11-15(12)22-9-13(18)16(11)7-14(19)20-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyGTLAMTDJCSPWPW-UHFFFAOYSA-N
MW309.32 g/mol
LogP0.87
Rot. Bonds6

About methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate

methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate (PubChem CID 94762694) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
PubChem CID94762694
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
SMILESCCCOc1cc(CO)cc2c1OCC(=O)N2CC(=O)OC
InChIInChI=1S/C15H19NO6/c1-3-4-21-12-6-10(8-17)5-11-15(12)22-9-13(18)16(11)7-14(19)20-2/h5-6,17H,3-4,7-9H2,1-2H3
InChIKeyGTLAMTDJCSPWPW-UHFFFAOYSA-N
XLogP0.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(hydroxymethyl)-4-(2-methylprop-2-enyl)-8-propoxy-1,4-benzoxazin-3-one
CID 82155998
2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]butanoic acid
CID 82155985
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
4-[2-(dimethylamino)ethyl]-8-ethoxy-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82155960
methyl 2-[8-ethoxy-2-ethyl-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82155868
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
2-[8-ethoxy-6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82155937
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
methyl 2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 3154550

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate (CID 94762694) is methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate is CCCOc1cc(CO)cc2c1OCC(=O)N2CC(=O)OC.
What is the InChIKey of methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate?
The InChIKey is GTLAMTDJCSPWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-3-4-21-12-6-10(8-17)5-11-15(12)22-9-13(18)16(11)7-14(19)20-2/h5-6,17H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate?
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate has a molecular weight of 309.32 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 94762694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).