6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one

C13H16BrN2O2+ — CID 6990516

IUPAC6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1C[NH+]1CCCCC1
InChIInChI=1S/C13H15BrN2O2/c14-10-4-5-11-12(8-10)18-13(17)16(11)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2/p+1
InChIKeyXBYPVBRLWFWPKA-UHFFFAOYSA-O
MW312.19 g/mol
LogP1.38
Rot. Bonds2

About 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one

6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one (PubChem CID 6990516) has the molecular formula C13H16BrN2O2+ and a molecular weight of 312.19 g/mol. Its IUPAC name is 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
PubChem CID6990516
Molecular FormulaC13H16BrN2O2+
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
SMILESO=c1oc2cc(Br)ccc2n1C[NH+]1CCCCC1
InChIInChI=1S/C13H15BrN2O2/c14-10-4-5-11-12(8-10)18-13(17)16(11)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2/p+1
InChIKeyXBYPVBRLWFWPKA-UHFFFAOYSA-O
XLogP1.38
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
CID 6989964
6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675972
6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
CID 644507
6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 36698782
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 55681446
6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one
CID 36697872
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
CID 126649441

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one (CID 6990516) is 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one is O=c1oc2cc(Br)ccc2n1C[NH+]1CCCCC1.
What is the InChIKey of 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one?
The InChIKey is XBYPVBRLWFWPKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15BrN2O2/c14-10-4-5-11-12(8-10)18-13(17)16(11)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2/p+1.
What are the key properties of 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one?
6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one has a molecular weight of 312.19 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 6990516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).