2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine

C9H7BrCl2N2O — CID 82234292

IUPAC2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine
SMILESNCCc1nc2c(Cl)cc(Cl)c(Br)c2o1
InChIInChI=1S/C9H7BrCl2N2O/c10-7-4(11)3-5(12)8-9(7)15-6(14-8)1-2-13/h3H,1-2,13H2
InChIKeyJMMFLCJCZVLIDF-UHFFFAOYSA-N
MW309.98 g/mol
LogP3.40
Rot. Bonds2

About 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine

2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine (PubChem CID 82234292) has the molecular formula C9H7BrCl2N2O and a molecular weight of 309.98 g/mol. Its IUPAC name is 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine
PubChem CID82234292
Molecular FormulaC9H7BrCl2N2O
Molecular Weight309.98 g/mol
Exact Mass307.91
IUPAC Name2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine
SMILESNCCc1nc2c(Cl)cc(Cl)c(Br)c2o1
InChIInChI=1S/C9H7BrCl2N2O/c10-7-4(11)3-5(12)8-9(7)15-6(14-8)1-2-13/h3H,1-2,13H2
InChIKeyJMMFLCJCZVLIDF-UHFFFAOYSA-N
XLogP3.40
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)ethanamine
CID 82233461
7-bromo-4,6-dichloro-1,3-benzoxazol-2-amine
CID 82233669
7-bromo-4,6-dichloro-2-methyl-1,3-benzoxazole
CID 82233655
6-bromo-4,7-dichloro-2-ethyl-1,3-benzoxazole
CID 82233934
5-bromo-4,7-dichloro-2-(chloromethyl)-1,3-benzoxazole
CID 10757724
3-(5-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82233718
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
3-(7-bromo-4,6-dimethyl-1,3-benzoxazol-2-yl)propanoic acid
CID 82234026
2-(5-bromo-4-chloro-2-methylphenyl)ethanamine
CID 84803605
3-(5,6-dichloro-1,3-benzoxazol-2-yl)propan-1-amine
CID 82232079
2-(6,8-dichloro-2-methylquinolin-3-yl)ethanamine
CID 82245350
3-(5-chloro-7-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 82231159

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine?
The IUPAC name of 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine (CID 82234292) is 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine.
What is the SMILES notation for 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine?
The canonical SMILES for 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine is NCCc1nc2c(Cl)cc(Cl)c(Br)c2o1.
What is the InChIKey of 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine?
The InChIKey is JMMFLCJCZVLIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrCl2N2O/c10-7-4(11)3-5(12)8-9(7)15-6(14-8)1-2-13/h3H,1-2,13H2.
What are the key properties of 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine?
2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine has a molecular weight of 309.98 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-4,6-dichloro-1,3-benzoxazol-2-yl)ethanamine is sourced from PubChem (CID 82234292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).