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

C10H9NO4 — CID 2783999

IUPAC2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
SMILESO=C(O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C10H9NO4/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChIKeyGBWCBWJRILQTBI-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.86
Rot. Bonds2

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

2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 2783999) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
PubChem CID2783999
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
SMILESO=C(O)CC1Oc2ccccc2NC1=O
InChIInChI=1S/C10H9NO4/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13)
InChIKeyGBWCBWJRILQTBI-UHFFFAOYSA-N
XLogP0.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Hydroxy-1,4-benzoxazin-3-one
CID 322636
2H-1,4-benzoxazin-3(4H)-one
CID 72757
4-[(4-Ethoxyphenyl)amino]-4-oxobutanoic acid
CID 307455
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
1,4-Benzoxazine-2,3-dione
CID 77148
6-amino-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6483753
2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 301730
6-Fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 302897
(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetic acid
CID 2735705
2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10607395
7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 13731295
4-(2-Methoxyanilino)-4-oxobutanoic acid
CID 693069

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid (CID 2783999) is 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid is O=C(O)CC1Oc2ccccc2NC1=O.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?
The InChIKey is GBWCBWJRILQTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-4,8H,5H2,(H,11,14)(H,12,13).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?
2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 207.19 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 2783999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).