2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate

C13H19BrN2O3 — CID 145148327

IUPAC2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate
SMILESCCC(C)(C)OC(=O)N(C)c1cc(Br)cn(C)c1=O
InChIInChI=1S/C13H19BrN2O3/c1-6-13(2,3)19-12(18)16(5)10-7-9(14)8-15(4)11(10)17/h7-8H,6H2,1-5H3
InChIKeyRKEJZSSBOXUVCI-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.91
Rot. Bonds3

About 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate

2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate (PubChem CID 145148327) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate.

Molecular Properties

Compound Name2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate
PubChem CID145148327
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate
SMILESCCC(C)(C)OC(=O)N(C)c1cc(Br)cn(C)c1=O
InChIInChI=1S/C13H19BrN2O3/c1-6-13(2,3)19-12(18)16(5)10-7-9(14)8-15(4)11(10)17/h7-8H,6H2,1-5H3
InChIKeyRKEJZSSBOXUVCI-UHFFFAOYSA-N
XLogP2.91
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate?
The IUPAC name of 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate (CID 145148327) is 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate.
What is the SMILES notation for 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate?
The canonical SMILES for 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate is CCC(C)(C)OC(=O)N(C)c1cc(Br)cn(C)c1=O.
What is the InChIKey of 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate?
The InChIKey is RKEJZSSBOXUVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-6-13(2,3)19-12(18)16(5)10-7-9(14)8-15(4)11(10)17/h7-8H,6H2,1-5H3.
What are the key properties of 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate?
2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate has a molecular weight of 331.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl N-(5-bromo-1-methyl-2-oxo-3-pyridinyl)-N-methylcarbamate is sourced from PubChem (CID 145148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).