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

C15H12N2O3 — CID 115221776

IUPAC3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc3ncoc3c2)c1
InChIInChI=1S/C15H12N2O3/c18-15(19)11-3-1-2-10(6-11)8-16-12-4-5-13-14(7-12)20-9-17-13/h1-7,9,16H,8H2,(H,18,19)
InChIKeyIIYWMVPNBQJDOP-UHFFFAOYSA-N
MW268.27 g/mol
LogP3.14
Rot. Bonds4

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

3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid (PubChem CID 115221776) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
PubChem CID115221776
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2ccc3ncoc3c2)c1
InChIInChI=1S/C15H12N2O3/c18-15(19)11-3-1-2-10(6-11)8-16-12-4-5-13-14(7-12)20-9-17-13/h1-7,9,16H,8H2,(H,18,19)
InChIKeyIIYWMVPNBQJDOP-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

4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
N-(pyrimidin-5-ylmethyl)-1,3-benzoxazol-6-amine
CID 174726564
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
CID 82095805
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
benzyl N-(1,3-benzoxazol-6-yl)carbamate
CID 110728886
3-(1,3-benzoxazol-5-yloxymethyl)benzoic acid
CID 117098204
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[[[2-(methylcarbamoyl)-4-pyridinyl]amino]methyl]benzoic acid
CID 60893530
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
4-(1,3-benzoxazol-6-ylmethyl)benzoic acid
CID 116927202

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid (CID 115221776) is 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNc2ccc3ncoc3c2)c1.
What is the InChIKey of 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
The InChIKey is IIYWMVPNBQJDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15(19)11-3-1-2-10(6-11)8-16-12-4-5-13-14(7-12)20-9-17-13/h1-7,9,16H,8H2,(H,18,19).
What are the key properties of 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid?
3-[(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 3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid is sourced from PubChem (CID 115221776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).