4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid

C14H10N2O3 — CID 45361799

IUPAC4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
SMILESNc1ccc2oc(-c3ccc(C(=O)O)cc3)nc2c1
InChIInChI=1S/C14H10N2O3/c15-10-5-6-12-11(7-10)16-13(19-12)8-1-3-9(4-2-8)14(17)18/h1-7H,15H2,(H,17,18)
InChIKeyDJJFZVZYSFVSGZ-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.78
Rot. Bonds2

About 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid

4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid (PubChem CID 45361799) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
PubChem CID45361799
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
SMILESNc1ccc2oc(-c3ccc(C(=O)O)cc3)nc2c1
InChIInChI=1S/C14H10N2O3/c15-10-5-6-12-11(7-10)16-13(19-12)8-1-3-9(4-2-8)14(17)18/h1-7H,15H2,(H,17,18)
InChIKeyDJJFZVZYSFVSGZ-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

2-(4-aminophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 82363794
2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
4-(6-amino-5-hydroxy-1,3-benzoxazol-2-yl)benzoic acid
CID 59831041
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
2-(4-pyrrolidin-1-ylphenyl)-1,3-benzoxazol-5-amine
CID 25188057
2-[4-(azetidin-1-yl)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11536661
2-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazole-5-carboxylic acid
CID 11688381
4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid?
The IUPAC name of 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid (CID 45361799) is 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid is Nc1ccc2oc(-c3ccc(C(=O)O)cc3)nc2c1.
What is the InChIKey of 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid?
The InChIKey is DJJFZVZYSFVSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-10-5-6-12-11(7-10)16-13(19-12)8-1-3-9(4-2-8)14(17)18/h1-7H,15H2,(H,17,18).
What are the key properties of 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid?
4-(5-amino-1,3-benzoxazol-2-yl)benzoic 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 4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid is sourced from PubChem (CID 45361799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).