2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate

C17H18BrNO3 — CID 122512915

IUPAC2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate
SMILESCC(C)(C)COC(=O)c1cc(Br)cn(-c2ccccc2)c1=O
InChIInChI=1S/C17H18BrNO3/c1-17(2,3)11-22-16(21)14-9-12(18)10-19(15(14)20)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyHMAJHLNGWBLMJC-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.80
Rot. Bonds3

About 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate

2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate (PubChem CID 122512915) has the molecular formula C17H18BrNO3 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate
PubChem CID122512915
Molecular FormulaC17H18BrNO3
Molecular Weight364.24 g/mol
Exact Mass363.05
IUPAC Name2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate
SMILESCC(C)(C)COC(=O)c1cc(Br)cn(-c2ccccc2)c1=O
InChIInChI=1S/C17H18BrNO3/c1-17(2,3)11-22-16(21)14-9-12(18)10-19(15(14)20)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3
InChIKeyHMAJHLNGWBLMJC-UHFFFAOYSA-N
XLogP3.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-1-(3-methylphenyl)-2-oxopyridine-3-carboxylate
CID 165416841
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
methyl 5-bromo-6-oxo-1-phenylpyridine-3-carboxylate
CID 22318950
methyl 1-benzyl-5-bromo-2-oxopyridine-3-carboxylate
CID 126648415
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
CID 131740285
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
CID 6421945
2,2-dimethylpropyl 4-bromo-2-di(propan-2-yloxy)boranylbenzoate
CID 134905077
5-methyl-6-oxo-1-phenylpyridine-3-carboxylic acid
CID 53436945
diethyl 3-hydroxy-1-phenylpyrrole-2,4-dicarboxylate
CID 71370863
2-O-(3,5-difluorophenyl) 1-O-(2,2-dimethylpropyl) benzene-1,2-dicarboxylate
CID 6423600
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate (CID 122512915) is 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate is CC(C)(C)COC(=O)c1cc(Br)cn(-c2ccccc2)c1=O.
What is the InChIKey of 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate?
The InChIKey is HMAJHLNGWBLMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3/c1-17(2,3)11-22-16(21)14-9-12(18)10-19(15(14)20)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate?
2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate has a molecular weight of 364.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 5-bromo-2-oxo-1-phenylpyridine-3-carboxylate is sourced from PubChem (CID 122512915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).