6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one

C14H12N2O4 — CID 115425969

IUPAC6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Oc1cccc(CO)c1
InChIInChI=1S/C14H12N2O4/c15-10-5-13-11(16-14(18)20-13)6-12(10)19-9-3-1-2-8(4-9)7-17/h1-6,17H,7,15H2,(H,16,18)
InChIKeyCSWKLLLRIGCBHR-UHFFFAOYSA-N
MW272.26 g/mol
LogP1.99
Rot. Bonds3

About 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one

6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one (PubChem CID 115425969) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
PubChem CID115425969
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Oc1cccc(CO)c1
InChIInChI=1S/C14H12N2O4/c15-10-5-13-11(16-14(18)20-13)6-12(10)19-9-3-1-2-8(4-9)7-17/h1-6,17H,7,15H2,(H,16,18)
InChIKeyCSWKLLLRIGCBHR-UHFFFAOYSA-N
XLogP1.99
TPSA101.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425956
6-amino-5-(4-chloro-3-fluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 82717100
6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425857
6-amino-5-(thiophen-2-ylmethoxy)-3H-1,3-benzoxazol-2-one
CID 115425967
[3-(2-amino-5-ethoxy-4-fluorophenoxy)phenyl]methanol
CID 63593072
5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one
CID 13477438
[3-(2-amino-6-methylphenoxy)phenyl]methanol
CID 115550948
6-amino-5-(3-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426022
[3-(2-methoxyphenoxy)phenyl]methanol
CID 69315022
[3-(8-aminoquinolin-4-yl)oxyphenyl]methanol
CID 83060557
6-amino-5-(3-hydroxypropylsulfanyl)-3H-1,3-benzoxazol-2-one
CID 115426090
6-amino-5-(2-ethylcyclohexyl)oxy-3H-1,3-benzoxazol-2-one
CID 115425899

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one (CID 115425969) is 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1Oc1cccc(CO)c1.
What is the InChIKey of 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one?
The InChIKey is CSWKLLLRIGCBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c15-10-5-13-11(16-14(18)20-13)6-12(10)19-9-3-1-2-8(4-9)7-17/h1-6,17H,7,15H2,(H,16,18).
What are the key properties of 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one?
6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one has a molecular weight of 272.26 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).