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

C13H9BrClN3O2 — CID 115425809

IUPAC6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H9BrClN3O2/c14-7-3-6(15)1-2-9(7)17-10-5-11-12(4-8(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19)
InChIKeyRZYMVAQDXNCUPU-UHFFFAOYSA-N
MW354.59 g/mol
LogP3.86
Rot. Bonds2

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

6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one (PubChem CID 115425809) has the molecular formula C13H9BrClN3O2 and a molecular weight of 354.59 g/mol. Its IUPAC name is 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
PubChem CID115425809
Molecular FormulaC13H9BrClN3O2
Molecular Weight354.59 g/mol
Exact Mass352.96
IUPAC Name6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
SMILESNc1cc2oc(=O)[nH]c2cc1Nc1ccc(Cl)cc1Br
InChIInChI=1S/C13H9BrClN3O2/c14-7-3-6(15)1-2-9(7)17-10-5-11-12(4-8(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19)
InChIKeyRZYMVAQDXNCUPU-UHFFFAOYSA-N
XLogP3.86
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425107
6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 107581836
6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425126
6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-(4-ethoxyanilino)-3H-1,3-benzoxazol-2-one
CID 115425085
6-amino-5-[3-(dimethylamino)anilino]-3H-1,3-benzoxazol-2-one
CID 115425824
2-N-(2-bromo-4-chlorophenyl)-4-fluorobenzene-1,2-diamine
CID 81262967
2-[(6-amino-2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetic acid
CID 115425524
6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 115425325
4-amino-3-(2-bromo-4-chloroanilino)-N,N-dimethylbenzamide
CID 81251794

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one (CID 115425809) is 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one is Nc1cc2oc(=O)[nH]c2cc1Nc1ccc(Cl)cc1Br.
What is the InChIKey of 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one?
The InChIKey is RZYMVAQDXNCUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O2/c14-7-3-6(15)1-2-9(7)17-10-5-11-12(4-8(10)16)20-13(19)18-11/h1-5,17H,16H2,(H,18,19).
What are the key properties of 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one has a molecular weight of 354.59 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115425809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).