1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone

C10H9BrN2O2 — CID 82233431

IUPAC1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone
SMILESCNc1nc2cc(C(C)=O)cc(Br)c2o1
InChIInChI=1S/C10H9BrN2O2/c1-5(14)6-3-7(11)9-8(4-6)13-10(12-2)15-9/h3-4H,1-2H3,(H,12,13)
InChIKeyQFUFOBCZSRQCOJ-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.83
Rot. Bonds2

About 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone

1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 82233431) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone
PubChem CID82233431
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone
SMILESCNc1nc2cc(C(C)=O)cc(Br)c2o1
InChIInChI=1S/C10H9BrN2O2/c1-5(14)6-3-7(11)9-8(4-6)13-10(12-2)15-9/h3-4H,1-2H3,(H,12,13)
InChIKeyQFUFOBCZSRQCOJ-UHFFFAOYSA-N
XLogP2.83
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-bromo-N-methyl-5-propan-2-yl-1,3-benzoxazol-2-amine
CID 82233441
5-bromo-7-chloro-N-methyl-1,3-benzoxazol-2-amine
CID 82233114
7-bromo-2-methyl-1,3-benzoxazole-5-carboxylic acid
CID 83901167
methyl 7-bromo-2-tert-butyl-1,3-benzoxazole-5-carboxylate
CID 66690849
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
(7-bromo-5-methyl-1,3-benzoxazol-2-yl)hydrazine
CID 82231953
1-(7-chloro-2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 82231129
1-(7-amino-2-ethyl-1,3-benzoxazol-5-yl)ethanone
CID 82230247
1-(7-amino-2-cyclopropyl-1,3-benzoxazol-5-yl)ethanone
CID 82230704
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
CID 14734843
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone
CID 11673296

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone (CID 82233431) is 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone is CNc1nc2cc(C(C)=O)cc(Br)c2o1.
What is the InChIKey of 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is QFUFOBCZSRQCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-5(14)6-3-7(11)9-8(4-6)13-10(12-2)15-9/h3-4H,1-2H3,(H,12,13).
What are the key properties of 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone?
1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 269.10 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-2-(methylamino)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 82233431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).