2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid

C13H15NO4 — CID 82025745

IUPAC2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
SMILESCC(C)N1C(=O)C(CC(=O)O)Oc2ccccc21
InChIInChI=1S/C13H15NO4/c1-8(2)14-9-5-3-4-6-10(9)18-11(13(14)17)7-12(15)16/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyVMAMVZCOXYVFJO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.66
Rot. Bonds3

About 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid

2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 82025745) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
PubChem CID82025745
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
SMILESCC(C)N1C(=O)C(CC(=O)O)Oc2ccccc21
InChIInChI=1S/C13H15NO4/c1-8(2)14-9-5-3-4-6-10(9)18-11(13(14)17)7-12(15)16/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyVMAMVZCOXYVFJO-UHFFFAOYSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
2-(2-ethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)acetic acid
CID 82025550
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3381852
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
3-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738101
6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
2-(4-oxo-3-phenyl-2-sulfanylidene-1,3-oxazolidin-5-yl)acetic acid
CID 19011138
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-phenylpropanamide
CID 23409595
5-amino-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82346193
(3R)-2-oxo-1-propan-2-yl-3,4-dihydroquinoline-3-carboxylic acid
CID 98125729
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid (CID 82025745) is 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid is CC(C)N1C(=O)C(CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is VMAMVZCOXYVFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(2)14-9-5-3-4-6-10(9)18-11(13(14)17)7-12(15)16/h3-6,8,11H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid?
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 249.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 82025745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).