(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium

C12H16BrN2O2+ — CID 6989964

IUPAC(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
SMILESCC[NH+](CC)Cn1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C12H15BrN2O2/c1-3-14(4-2)8-15-10-6-5-9(13)7-11(10)17-12(15)16/h5-7H,3-4,8H2,1-2H3/p+1
InChIKeyBPIHLCMGQGJUHA-UHFFFAOYSA-O
MW300.18 g/mol
LogP1.24
Rot. Bonds4

About (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium

(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium (PubChem CID 6989964) has the molecular formula C12H16BrN2O2+ and a molecular weight of 300.18 g/mol. Its IUPAC name is (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium.

Molecular Properties

Compound Name(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
PubChem CID6989964
Molecular FormulaC12H16BrN2O2+
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
SMILESCC[NH+](CC)Cn1c(=O)oc2cc(Br)ccc21
InChIInChI=1S/C12H15BrN2O2/c1-3-14(4-2)8-15-10-6-5-9(13)7-11(10)17-12(15)16/h5-7H,3-4,8H2,1-2H3/p+1
InChIKeyBPIHLCMGQGJUHA-UHFFFAOYSA-O
XLogP1.24
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 51.24
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-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
CID 6990516
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
4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
3-ethyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299879
4-bromo-N-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)benzamide
CID 50796749
6-bromo-3-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)-1,3-benzoxazol-2-one
CID 644507
tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
CID 126649441
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542
6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 55681446
6-bromo-3-[[cyclopentylmethyl(cyclopropyl)amino]methyl]-1,3-benzoxazol-2-one
CID 90675972

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium?
The IUPAC name of (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium (CID 6989964) is (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium.
What is the SMILES notation for (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium?
The canonical SMILES for (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium is CC[NH+](CC)Cn1c(=O)oc2cc(Br)ccc21.
What is the InChIKey of (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium?
The InChIKey is BPIHLCMGQGJUHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15BrN2O2/c1-3-14(4-2)8-15-10-6-5-9(13)7-11(10)17-12(15)16/h5-7H,3-4,8H2,1-2H3/p+1.
What are the key properties of (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium?
(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium has a molecular weight of 300.18 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium is sourced from PubChem (CID 6989964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).