2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid

C14H10N2O3 — CID 82363794

IUPAC2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESNc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C14H10N2O3/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18)
InChIKeySNTUIXXMZNTKQG-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.78
Rot. Bonds2

About 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid

2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 82363794) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID82363794
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
SMILESNc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1
InChIInChI=1S/C14H10N2O3/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18)
InChIKeySNTUIXXMZNTKQG-UHFFFAOYSA-N
XLogP2.78
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
2-(4-ethylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358248
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(3,5-diamino-1-benzofuran-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 177195365
4-(6-amino-5-hydroxy-1,3-benzoxazol-2-yl)benzoic acid
CID 59831041
4-(6-iodo-1,3-benzoxazol-2-yl)aniline
CID 143883357
2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylic acid
CID 138543177
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
3-aminobenzoic acid;3-(1,3-benzoxazol-2-yl)aniline
CID 142801816
2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-benzoxazole-6-carboxylic acid
CID 18989944
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
2-(4-bromo-2,6-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81339927

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid (CID 82363794) is 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid is Nc1ccc(-c2nc3ccc(C(=O)O)cc3o2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is SNTUIXXMZNTKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,15H2,(H,17,18).
What are the key properties of 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid?
2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 82363794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).