6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one

C13H8Cl2N2O3 — CID 115425956

IUPAC6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2O3/c14-7-2-1-6(3-8(7)15)19-11-5-10-12(4-9(11)16)20-13(18)17-10/h1-5H,16H2,(H,17,18)
InChIKeyUWWZKJKQANCPLH-UHFFFAOYSA-N
MW311.12 g/mol
LogP3.80
Rot. Bonds2

About 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one

6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one (PubChem CID 115425956) has the molecular formula C13H8Cl2N2O3 and a molecular weight of 311.12 g/mol. Its IUPAC name is 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one
PubChem CID115425956
Molecular FormulaC13H8Cl2N2O3
Molecular Weight311.12 g/mol
Exact Mass309.99
IUPAC Name6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2N2O3/c14-7-2-1-6(3-8(7)15)19-11-5-10-12(4-9(11)16)20-13(18)17-10/h1-5H,16H2,(H,17,18)
InChIKeyUWWZKJKQANCPLH-UHFFFAOYSA-N
XLogP3.80
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.12
LogP ≤ 53.80
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

6-amino-5-(4-chloro-3-fluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 82717100
6-amino-5-[3-(hydroxymethyl)phenoxy]-3H-1,3-benzoxazol-2-one
CID 115425969
6-amino-5-(2-methylphenoxy)-3H-1,3-benzoxazol-2-one
CID 115425878
6-amino-5-(2,4-difluorophenoxy)-3H-1,3-benzoxazol-2-one
CID 115425857
5-chloro-6-phenoxy-3H-1,3-benzoxazol-2-one
CID 13477438
6-amino-5-(thiophen-2-ylmethoxy)-3H-1,3-benzoxazol-2-one
CID 115425967
6-amino-5-(3-methylbutoxy)-3H-1,3-benzoxazol-2-one
CID 113307460
3,7-dihydro-[1,3]oxazolo[5,4-f][1,3]benzoxazole-2,6-dione
CID 102579895
6-amino-5-(oxolan-3-yloxy)-3H-1,3-benzoxazol-2-one
CID 115425982
5-chloro-6-[(5-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 169443599
6-amino-5-(4-methoxyphenyl)sulfanyl-3H-1,3-benzoxazol-2-one
CID 115426028
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-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one (CID 115425956) is 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one?
The InChIKey is UWWZKJKQANCPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3/c14-7-2-1-6(3-8(7)15)19-11-5-10-12(4-9(11)16)20-13(18)17-10/h1-5H,16H2,(H,17,18).
What are the key properties of 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one has a molecular weight of 311.12 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3,4-dichlorophenoxy)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).