2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid

C16H11N3O4 — CID 177195365

IUPAC2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESNc1ccc2oc(-c3nc4ccc(C(=O)O)cc4o3)c(N)c2c1
InChIInChI=1S/C16H11N3O4/c17-8-2-4-11-9(6-8)13(18)14(22-11)15-19-10-3-1-7(16(20)21)5-12(10)23-15/h1-6H,17-18H2,(H,20,21)
InChIKeyDEGXPYVZXVRWBZ-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.10
Rot. Bonds2

About 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid

2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 177195365) has the molecular formula C16H11N3O4 and a molecular weight of 309.28 g/mol. Its IUPAC name is 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID177195365
Molecular FormulaC16H11N3O4
Molecular Weight309.28 g/mol
Exact Mass309.07
IUPAC Name2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESNc1ccc2oc(-c3nc4ccc(C(=O)O)cc4o3)c(N)c2c1
InChIInChI=1S/C16H11N3O4/c17-8-2-4-11-9(6-8)13(18)14(22-11)15-19-10-3-1-7(16(20)21)5-12(10)23-15/h1-6H,17-18H2,(H,20,21)
InChIKeyDEGXPYVZXVRWBZ-UHFFFAOYSA-N
XLogP3.10
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(3-amino-7-methyl-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 177195263
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-[5-(dimethylcarbamoyl)-1-benzofuran-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 177195284
2-[5-(aminomethyl)thiophen-2-yl]-1,3-benzoxazole-6-carboxylic acid
CID 83949134
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
2-(3-methyl-1,2-oxazol-5-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357611
2-(2-methyl-1,3-thiazol-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 81357317
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid (CID 177195365) is 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid is Nc1ccc2oc(-c3nc4ccc(C(=O)O)cc4o3)c(N)c2c1.
What is the InChIKey of 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is DEGXPYVZXVRWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4/c17-8-2-4-11-9(6-8)13(18)14(22-11)15-19-10-3-1-7(16(20)21)5-12(10)23-15/h1-6H,17-18H2,(H,20,21).
What are the key properties of 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 309.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 177195365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).