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

C14H12BrN3O2 — CID 107581836

IUPAC6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
SMILESCc1cc(Br)cc(Nc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C14H12BrN3O2/c1-7-2-8(15)4-9(3-7)17-11-6-12-13(5-10(11)16)20-14(19)18-12/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyOYZMVBLBBBWBQT-UHFFFAOYSA-N
MW334.17 g/mol
LogP3.52
Rot. Bonds2

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

6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one (PubChem CID 107581836) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
PubChem CID107581836
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one
SMILESCc1cc(Br)cc(Nc2cc3[nH]c(=O)oc3cc2N)c1
InChIInChI=1S/C14H12BrN3O2/c1-7-2-8(15)4-9(3-7)17-11-6-12-13(5-10(11)16)20-14(19)18-12/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyOYZMVBLBBBWBQT-UHFFFAOYSA-N
XLogP3.52
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-5-(3-fluoro-5-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425745
6-amino-5-(3-fluoro-4-methylanilino)-3H-1,3-benzoxazol-2-one
CID 115425126
6-amino-5-(3,4-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425107
6-amino-5-(4-ethoxyanilino)-3H-1,3-benzoxazol-2-one
CID 115425085
6-amino-5-(2-bromo-4-chloroanilino)-3H-1,3-benzoxazol-2-one
CID 115425809
6-amino-5-[(4-bromophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115425138
6-amino-5-(propylamino)-3H-1,3-benzoxazol-2-one
CID 115425024
6-amino-5-(2,5-difluoroanilino)-3H-1,3-benzoxazol-2-one
CID 115425095
6-amino-5-[(1-methylpyrazol-3-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115425770
6-amino-5-(1-phenylethylamino)-3H-1,3-benzoxazol-2-one
CID 115425038
6-amino-5-(oxan-4-ylamino)-3H-1,3-benzoxazol-2-one
CID 115425229
2-N-(3-bromo-5-methylphenyl)benzene-1,2-diamine
CID 107581799

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one (CID 107581836) is 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one is Cc1cc(Br)cc(Nc2cc3[nH]c(=O)oc3cc2N)c1.
What is the InChIKey of 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one?
The InChIKey is OYZMVBLBBBWBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-7-2-8(15)4-9(3-7)17-11-6-12-13(5-10(11)16)20-14(19)18-12/h2-6,17H,16H2,1H3,(H,18,19).
What are the key properties of 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one?
6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one has a molecular weight of 334.17 g/mol, XLogP of 3.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-(3-bromo-5-methylanilino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 107581836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).