methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate

C15H17NO5 — CID 82347021

IUPACmethyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C15H17NO5/c1-9-15(19)16-11-8-10(6-7-13(11)21-9)12(17)4-3-5-14(18)20-2/h6-9H,3-5H2,1-2H3,(H,16,19)
InChIKeyYZKUWSHRHGXOCU-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.93
Rot. Bonds5

About methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate

methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate (PubChem CID 82347021) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
PubChem CID82347021
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namemethyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C15H17NO5/c1-9-15(19)16-11-8-10(6-7-13(11)21-9)12(17)4-3-5-14(18)20-2/h6-9H,3-5H2,1-2H3,(H,16,19)
InChIKeyYZKUWSHRHGXOCU-UHFFFAOYSA-N
XLogP1.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
CID 78464300
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
6-[2-(2-methoxyphenyl)sulfonylacetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 154799617
2-methyl-3-oxo-N-prop-2-enyl-4H-1,4-benzoxazine-6-carboxamide
CID 110683012

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate (CID 82347021) is methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate is COC(=O)CCCC(=O)c1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate?
The InChIKey is YZKUWSHRHGXOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-9-15(19)16-11-8-10(6-7-13(11)21-9)12(17)4-3-5-14(18)20-2/h6-9H,3-5H2,1-2H3,(H,16,19).
What are the key properties of methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate?
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate has a molecular weight of 291.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate is sourced from PubChem (CID 82347021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).