1,2,3-benzodioxazine-4-carboxylic acid

C8H5NO4 — CID 151661649

IUPAC1,2,3-benzodioxazine-4-carboxylic acid
SMILESO=C(O)C1=NOOc2ccccc21
InChIInChI=1S/C8H5NO4/c10-8(11)7-5-3-1-2-4-6(5)12-13-9-7/h1-4H,(H,10,11)
InChIKeyQWQWLMQHQPVMMS-UHFFFAOYSA-N
MW179.13 g/mol
LogP0.80
Rot. Bonds1

About 1,2,3-benzodioxazine-4-carboxylic acid

1,2,3-benzodioxazine-4-carboxylic acid (PubChem CID 151661649) has the molecular formula C8H5NO4 and a molecular weight of 179.13 g/mol. Its IUPAC name is 1,2,3-benzodioxazine-4-carboxylic acid.

Molecular Properties

Compound Name1,2,3-benzodioxazine-4-carboxylic acid
PubChem CID151661649
Molecular FormulaC8H5NO4
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Name1,2,3-benzodioxazine-4-carboxylic acid
SMILESO=C(O)C1=NOOc2ccccc21
InChIInChI=1S/C8H5NO4/c10-8(11)7-5-3-1-2-4-6(5)12-13-9-7/h1-4H,(H,10,11)
InChIKeyQWQWLMQHQPVMMS-UHFFFAOYSA-N
XLogP0.80
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,2-benzodioxine-4-carboxylic acid
CID 87303775
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
hydroxy(trimethyl)silane;phthalic acid
CID 175037657
2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid
CID 83681456
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene-3,6-dicarboxamide
CID 19349318
3,4-dihydroisoquinoline-1,3-dicarboxylic acid
CID 134986886
naphthalene;phthalic acid
CID 158069637
phthalic acid;silicic acid
CID 159320374
anthracene-9,10-dione;phthalic acid
CID 158904853
CID 102252121
CID 102252121
3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 140677479
2-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 66976761

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzodioxazine-4-carboxylic acid?
The IUPAC name of 1,2,3-benzodioxazine-4-carboxylic acid (CID 151661649) is 1,2,3-benzodioxazine-4-carboxylic acid.
What is the SMILES notation for 1,2,3-benzodioxazine-4-carboxylic acid?
The canonical SMILES for 1,2,3-benzodioxazine-4-carboxylic acid is O=C(O)C1=NOOc2ccccc21.
What is the InChIKey of 1,2,3-benzodioxazine-4-carboxylic acid?
The InChIKey is QWQWLMQHQPVMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4/c10-8(11)7-5-3-1-2-4-6(5)12-13-9-7/h1-4H,(H,10,11).
What are the key properties of 1,2,3-benzodioxazine-4-carboxylic acid?
1,2,3-benzodioxazine-4-carboxylic acid has a molecular weight of 179.13 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzodioxazine-4-carboxylic acid is sourced from PubChem (CID 151661649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).