2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid

C14H17NO5 — CID 82162315

IUPAC2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1(CC)Oc2ccc(O)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-3-14(4-2)13(19)15(8-12(17)18)10-7-9(16)5-6-11(10)20-14/h5-7,16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyVPYVTJXCFCKPIA-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.76
Rot. Bonds4

About 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid

2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82162315) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82162315
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCCC1(CC)Oc2ccc(O)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C14H17NO5/c1-3-14(4-2)13(19)15(8-12(17)18)10-7-9(16)5-6-11(10)20-14/h5-7,16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyVPYVTJXCFCKPIA-UHFFFAOYSA-N
XLogP1.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-diethyl-6-hydroxy-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82162333
4-[2-(dimethylamino)ethyl]-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162341
4-(2-aminobutyl)-2,2-diethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82162660
2-(7-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
CID 82063704
2-(2,2-diethyl-7-hydroxy-3-oxo-1,4-benzoxazin-4-yl)-2-methylpropanoic acid
CID 94777321
4-[2-(dimethylamino)ethyl]-2,2-diethyl-7-hydroxy-1,4-benzoxazin-3-one
CID 82162409
N-butyl-2-(6-hydroxy-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 93211790
6-(2-chloroacetyl)-2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162474
4-[2-(dimethylamino)ethyl]-6-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063544
2,2-diethyl-4-(2-hydroxyethyl)-1,4-benzoxazin-3-one
CID 82162170
6-amino-2,2-diethyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82162379
methyl 4-(6-amino-2,2-diethyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 94777298

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid (CID 82162315) is 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid is CCC1(CC)Oc2ccc(O)cc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is VPYVTJXCFCKPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-14(4-2)13(19)15(8-12(17)18)10-7-9(16)5-6-11(10)20-14/h5-7,16H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 279.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-6-hydroxy-3-oxo-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82162315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).