3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid

C14H17NO4 — CID 116995010

IUPAC3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C)C(=O)N2C)C(=O)O
InChIInChI=1S/C14H17NO4/c1-8(14(17)18)6-10-4-5-11-12(7-10)19-9(2)13(16)15(11)3/h4-5,7-9H,6H2,1-3H3,(H,17,18)
InChIKeyZUCSCGRZTKVEOE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.69
Rot. Bonds3

About 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid

3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid (PubChem CID 116995010) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid
PubChem CID116995010
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C)C(=O)N2C)C(=O)O
InChIInChI=1S/C14H17NO4/c1-8(14(17)18)6-10-4-5-11-12(7-10)19-9(2)13(16)15(11)3/h4-5,7-9H,6H2,1-3H3,(H,17,18)
InChIKeyZUCSCGRZTKVEOE-UHFFFAOYSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(1-aminopropan-2-yl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 116994975
2,4-dimethyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 116995057
7-iodo-2,4-dimethyl-1,4-benzoxazin-3-one
CID 79788265
2,4-dimethyl-7-(2-phenylprop-2-enoyl)-1,4-benzoxazin-3-one
CID 3077708
3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
2,4-dimethyl-6-[(propan-2-ylamino)methyl]-1,4-benzoxazin-3-one
CID 82480298
2,4-dimethyl-7-(2-methylidenepentanoyl)-1,4-benzoxazin-3-one
CID 3077707
2-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]acetic acid
CID 82501420
5-[[[(2R)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]carbamoylamino]methyl]-N,N-dimethylfuran-2-carboxamide
CID 97453394
(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
7-(2,3-dihydroxypropylamino)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 168597333
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]acetamide
CID 110783694

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid (CID 116995010) is 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OC(C)C(=O)N2C)C(=O)O.
What is the InChIKey of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid?
The InChIKey is ZUCSCGRZTKVEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(14(17)18)6-10-4-5-11-12(7-10)19-9(2)13(16)15(11)3/h4-5,7-9H,6H2,1-3H3,(H,17,18).
What are the key properties of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid?
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116995010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).