2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid

C10H9NO5 — CID 91423295

IUPAC2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)c2ccccc2O1
InChIInChI=1S/C10H9NO5/c12-9(13)8-5-11(10(14)15)6-3-1-2-4-7(6)16-8/h1-4,8H,5H2,(H,12,13)(H,14,15)
InChIKeyIFKSEAABKHEINS-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.02
Rot. Bonds1

About 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid

2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid (PubChem CID 91423295) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
PubChem CID91423295
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Name2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)c2ccccc2O1
InChIInChI=1S/C10H9NO5/c12-9(13)8-5-11(10(14)15)6-3-1-2-4-7(6)16-8/h1-4,8H,5H2,(H,12,13)(H,14,15)
InChIKeyIFKSEAABKHEINS-UHFFFAOYSA-N
XLogP1.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 16781816
(2S)-4-(phenylcarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30069315
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-(thiomorpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 61200134
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096
4-[2-(azetidin-3-yl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 64611607
4-(3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114411612
4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43211245

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The IUPAC name of 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid (CID 91423295) is 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid is O=C(O)C1CN(C(=O)O)c2ccccc2O1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
The InChIKey is IFKSEAABKHEINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c12-9(13)8-5-11(10(14)15)6-3-1-2-4-7(6)16-8/h1-4,8H,5H2,(H,12,13)(H,14,15).
What are the key properties of 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid?
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid has a molecular weight of 223.18 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid is sourced from PubChem (CID 91423295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).