4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

C12H10N4O5 — CID 62686173

IUPAC4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESNc1nonc1C(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C12H10N4O5/c13-10-9(14-21-15-10)11(17)16-5-8(12(18)19)20-7-4-2-1-3-6(7)16/h1-4,8H,5H2,(H2,13,15)(H,18,19)
InChIKeyDRTFSVFNTFNDGA-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.14
Rot. Bonds2

About 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid

4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (PubChem CID 62686173) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
PubChem CID62686173
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Name4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
SMILESNc1nonc1C(=O)N1CC(C(=O)O)Oc2ccccc21
InChIInChI=1S/C12H10N4O5/c13-10-9(14-21-15-10)11(17)16-5-8(12(18)19)20-7-4-2-1-3-6(7)16/h1-4,8H,5H2,(H2,13,15)(H,18,19)
InChIKeyDRTFSVFNTFNDGA-UHFFFAOYSA-N
XLogP0.14
TPSA131.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-carbamoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 30080218
2,3-dihydro-1,4-benzoxazine-2,4-dicarboxylic acid
CID 91423295
4-(5-chlorothiophene-2-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43242096
4-(2,2,2-trifluoroacetyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60759878
4-(1,3-thiazole-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 63022161
4-but-3-ynoyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 114028461
4-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 43211245
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-phenylmethoxycarbonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 60726434
4-(dimethylaminocarbamoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 83020362
4-(5-aminohexanoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 82850277

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid (CID 62686173) is 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is Nc1nonc1C(=O)N1CC(C(=O)O)Oc2ccccc21.
What is the InChIKey of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is DRTFSVFNTFNDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c13-10-9(14-21-15-10)11(17)16-5-8(12(18)19)20-7-4-2-1-3-6(7)16/h1-4,8H,5H2,(H2,13,15)(H,18,19).
What are the key properties of 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid?
4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 290.24 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2,5-oxadiazole-3-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 62686173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).