5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine

C8H6BrClN2O — CID 82233114

IUPAC5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine
SMILESCNc1nc2cc(Br)cc(Cl)c2o1
InChIInChI=1S/C8H6BrClN2O/c1-11-8-12-6-3-4(9)2-5(10)7(6)13-8/h2-3H,1H3,(H,11,12)
InChIKeyKAFLIQYNBJAJPE-UHFFFAOYSA-N
MW261.51 g/mol
LogP3.29
Rot. Bonds1

About 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine

5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine (PubChem CID 82233114) has the molecular formula C8H6BrClN2O and a molecular weight of 261.51 g/mol. Its IUPAC name is 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine
PubChem CID82233114
Molecular FormulaC8H6BrClN2O
Molecular Weight261.51 g/mol
Exact Mass259.94
IUPAC Name5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine
SMILESCNc1nc2cc(Br)cc(Cl)c2o1
InChIInChI=1S/C8H6BrClN2O/c1-11-8-12-6-3-4(9)2-5(10)7(6)13-8/h2-3H,1H3,(H,11,12)
InChIKeyKAFLIQYNBJAJPE-UHFFFAOYSA-N
XLogP3.29
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine?
The IUPAC name of 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine (CID 82233114) is 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine is CNc1nc2cc(Br)cc(Cl)c2o1.
What is the InChIKey of 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine?
The InChIKey is KAFLIQYNBJAJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2O/c1-11-8-12-6-3-4(9)2-5(10)7(6)13-8/h2-3H,1H3,(H,11,12).
What are the key properties of 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine?
5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine has a molecular weight of 261.51 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 82233114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).