4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid

C15H12N2O3 — CID 115221838

IUPAC4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3ncoc3c2)cc1
InChIInChI=1S/C15H12N2O3/c18-15(19)11-3-1-10(2-4-11)8-16-12-5-6-13-14(7-12)20-9-17-13/h1-7,9,16H,8H2,(H,18,19)
InChIKeyXQHPBRXOMKPUQP-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.14
Rot. Bonds4

About 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid

4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid (PubChem CID 115221838) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
PubChem CID115221838
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3ncoc3c2)cc1
InChIInChI=1S/C15H12N2O3/c18-15(19)11-3-1-10(2-4-11)8-16-12-5-6-13-14(7-12)20-9-17-13/h1-7,9,16H,8H2,(H,18,19)
InChIKeyXQHPBRXOMKPUQP-UHFFFAOYSA-N
XLogP3.14
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
CID 116927202
N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine
CID 174726564
4-[(3,4-dichloroanilino)methyl]benzoic acid
CID 62216410
5-(1,3-benzoxazol-6-ylamino)pentanoic acid
CID 115218897
(1,3-benzoxazol-6-ylamino)methanethiol
CID 115227656
4-amino-N-(1,3-benzoxazol-6-yl)-2,2-dimethylbutanamide
CID 115156904
4-[[(2-methyl-3H-benzimidazol-5-yl)amino]methyl]benzoic acid
CID 65347579
3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
CID 115248308
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid (CID 115221838) is 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3ncoc3c2)cc1.
What is the InChIKey of 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
The InChIKey is XQHPBRXOMKPUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(19)11-3-1-10(2-4-11)8-16-12-5-6-13-14(7-12)20-9-17-13/h1-7,9,16H,8H2,(H,18,19).
What are the key properties of 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid is sourced from PubChem (CID 115221838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).