5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine

C13H10BrN3O — CID 114003786

IUPAC5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc3cc(Br)ccc3o2)c1
InChIInChI=1S/C13H10BrN3O/c14-8-1-2-12-11(5-8)17-13(18-12)7-3-9(15)6-10(16)4-7/h1-6H,15-16H2
InChIKeyMXBBJCDUZFXBOZ-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.42
Rot. Bonds1

About 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine

5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine (PubChem CID 114003786) has the molecular formula C13H10BrN3O and a molecular weight of 304.15 g/mol. Its IUPAC name is 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
PubChem CID114003786
Molecular FormulaC13H10BrN3O
Molecular Weight304.15 g/mol
Exact Mass303.00
IUPAC Name5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine
SMILESNc1cc(N)cc(-c2nc3cc(Br)ccc3o2)c1
InChIInChI=1S/C13H10BrN3O/c14-8-1-2-12-11(5-8)17-13(18-12)7-3-9(15)6-10(16)4-7/h1-6H,15-16H2
InChIKeyMXBBJCDUZFXBOZ-UHFFFAOYSA-N
XLogP3.42
TPSA78.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.42
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

2,5-bis(5-bromo-1,3-benzoxazol-2-yl)benzene-1,4-diol
CID 142681394
5-bromo-2-(3-tert-butylphenyl)-1,3-benzoxazole
CID 172609477
CID 89035769
CID 89035769
5-bromo-2-(5-bromo-2-chlorophenyl)-1,3-benzoxazole
CID 169336838
5-bromo-2-(2,3-dihydro-1H-isoindol-5-yl)-1,3-benzoxazole
CID 103999577
3-(5-bromo-1,3-benzoxazol-2-yl)-N-methylaniline
CID 142897927
2-amino-6-(5-bromo-1,3-benzoxazol-2-yl)phenol
CID 136712813
2-(5-bromo-2-pyridinyl)-1,3-benzoxazol-5-amine
CID 55154764
5-bromo-2-(3-nitrophenyl)-1,3-benzoxazole
CID 177345342
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine (CID 114003786) is 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine is Nc1cc(N)cc(-c2nc3cc(Br)ccc3o2)c1.
What is the InChIKey of 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
The InChIKey is MXBBJCDUZFXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O/c14-8-1-2-12-11(5-8)17-13(18-12)7-3-9(15)6-10(16)4-7/h1-6H,15-16H2.
What are the key properties of 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine?
5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine has a molecular weight of 304.15 g/mol, XLogP of 3.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1,3-benzoxazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 114003786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).