6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one

C15H13BrN2O3 — CID 115368865

IUPAC6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Br)ccc1C(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C15H13BrN2O3/c1-20-12-7-9(16)3-4-10(12)14(17)8-2-5-11-13(6-8)21-15(19)18-11/h2-7,14H,17H2,1H3,(H,18,19)
InChIKeyLWWQIMAHSYNOFQ-UHFFFAOYSA-N
MW349.18 g/mol
LogP2.94
Rot. Bonds3

About 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one

6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 115368865) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
PubChem CID115368865
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
SMILESCOc1cc(Br)ccc1C(N)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C15H13BrN2O3/c1-20-12-7-9(16)3-4-10(12)14(17)8-2-5-11-13(6-8)21-15(19)18-11/h2-7,14H,17H2,1H3,(H,18,19)
InChIKeyLWWQIMAHSYNOFQ-UHFFFAOYSA-N
XLogP2.94
TPSA81.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
6-[amino-(2-bromophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322363
6-[amino-(3-fluoro-4-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 62918869
6-[amino-(4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43140010
6-[amino-(2,4,5-trimethylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 65151595
6-[amino-(5-methylfuran-3-yl)methyl]-3H-1,3-benzoxazol-2-one
CID 114819848
(4-bromo-2-methoxyphenyl)-(3-fluoro-4-methylphenyl)methanamine
CID 107130164
(4-bromo-2-methoxyphenyl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 115368857
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486083
6-[bromo-(4-ethoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098561
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one (CID 115368865) is 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one is COc1cc(Br)ccc1C(N)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is LWWQIMAHSYNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-20-12-7-9(16)3-4-10(12)14(17)8-2-5-11-13(6-8)21-15(19)18-11/h2-7,14H,17H2,1H3,(H,18,19).
What are the key properties of 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one?
6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 349.18 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino-(4-bromo-2-methoxyphenyl)methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115368865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).