6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one

C13H10N2O3 — CID 114996939

IUPAC6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(O)c3ccncc3)cc2o1
InChIInChI=1S/C13H10N2O3/c16-12(8-3-5-14-6-4-8)9-1-2-10-11(7-9)18-13(17)15-10/h1-7,12,16H,(H,15,17)
InChIKeyMJBIWEVVGOVHIT-UHFFFAOYSA-N
MW242.23 g/mol
LogP1.60
Rot. Bonds2

About 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one

6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 114996939) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID114996939
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C(O)c3ccncc3)cc2o1
InChIInChI=1S/C13H10N2O3/c16-12(8-3-5-14-6-4-8)9-1-2-10-11(7-9)18-13(17)15-10/h1-7,12,16H,(H,15,17)
InChIKeyMJBIWEVVGOVHIT-UHFFFAOYSA-N
XLogP1.60
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[hydroxy-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089164
6-[(4-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61087841
6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81475814
6-[(2,6-difluorophenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089170
6-[hydroxy-(5-methylthiophen-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089349
6-[(2-bromofuran-3-yl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 106855347
6-[hydroxy-(3-methylfuran-2-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 61089347
6-[(2-ethoxyphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 61089330
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
6-[(2-fluoro-3-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81477930

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one (CID 114996939) is 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C(O)c3ccncc3)cc2o1.
What is the InChIKey of 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is MJBIWEVVGOVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-12(8-3-5-14-6-4-8)9-1-2-10-11(7-9)18-13(17)15-10/h1-7,12,16H,(H,15,17).
What are the key properties of 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one?
6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 242.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(pyridin-4-yl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 114996939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).