7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one

C9H9BrN2O2 — CID 83901397

IUPAC7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one
SMILESNCCc1cc(Br)cc2[nH]c(=O)oc12
InChIInChI=1S/C9H9BrN2O2/c10-6-3-5(1-2-11)8-7(4-6)12-9(13)14-8/h3-4H,1-2,11H2,(H,12,13)
InChIKeyQAYIITCHKMWFSL-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.38
Rot. Bonds2

About 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one

7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one (PubChem CID 83901397) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one
PubChem CID83901397
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one
SMILESNCCc1cc(Br)cc2[nH]c(=O)oc12
InChIInChI=1S/C9H9BrN2O2/c10-6-3-5(1-2-11)8-7(4-6)12-9(13)14-8/h3-4H,1-2,11H2,(H,12,13)
InChIKeyQAYIITCHKMWFSL-UHFFFAOYSA-N
XLogP1.38
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(Aminomethyl)-2,3-dihydro-1,3-benzoxazol-2-one hydrochloride
CID 165671743
7-Bromo-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
CID 62369211
7-(Aminomethyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 84021273
7-[(2R)-2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 165124091
7-[2-(2,2,2-trifluoroethylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 174202679
6-[amino-(3-bromo-5-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43248369
6-[amino-(5-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 43322329
6-[(3-bromo-5-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486056
6-[(5-bromo-2-fluorophenyl)-(methylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 43486083
7-bromo-5-(trifluoromethyl)-3H-1,3-benzoxazol-2-one
CID 82233670
6-[amino-(3-bromo-4-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107950259
6-[amino-(3-bromo-2-fluorophenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 107950260

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one (CID 83901397) is 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one is NCCc1cc(Br)cc2[nH]c(=O)oc12.
What is the InChIKey of 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one?
The InChIKey is QAYIITCHKMWFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-6-3-5(1-2-11)8-7(4-6)12-9(13)14-8/h3-4H,1-2,11H2,(H,12,13).
What are the key properties of 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one?
7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one has a molecular weight of 257.09 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethyl)-5-bromo-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 83901397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).