2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid

C12H13NO4 — CID 70898644

IUPAC2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCCc1ccc2c(c1)OCC(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4/c1-2-8-3-4-9-10(5-8)17-7-11(14)13(9)6-12(15)16/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyAXCMFTKSKDWAOC-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.06
Rot. Bonds3

About 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid

2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 70898644) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
PubChem CID70898644
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid
SMILESCCc1ccc2c(c1)OCC(=O)N2CC(=O)O
InChIInChI=1S/C12H13NO4/c1-2-8-3-4-9-10(5-8)17-7-11(14)13(9)6-12(15)16/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyAXCMFTKSKDWAOC-UHFFFAOYSA-N
XLogP1.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
4-hexyl-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338484
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338770
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid
CID 119955263
4-[2-(dimethylamino)ethyl]-7-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338508
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
ethyl 2-(7-tert-butyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 51045402
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
4-[[4-(2-methylprop-2-enyl)-3-oxo-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 39194579
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid (CID 70898644) is 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid is CCc1ccc2c(c1)OCC(=O)N2CC(=O)O.
What is the InChIKey of 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is AXCMFTKSKDWAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-8-3-4-9-10(5-8)17-7-11(14)13(9)6-12(15)16/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid?
2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 70898644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).