3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile

C15H11BrN2O — CID 80523673

IUPAC3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESCc1cc(Br)ccc1C(=O)C(C#N)c1cccnc1
InChIInChI=1S/C15H11BrN2O/c1-10-7-12(16)4-5-13(10)15(19)14(8-17)11-3-2-6-18-9-11/h2-7,9,14H,1H3
InChIKeyNVAGGUPTKVULGF-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.64
Rot. Bonds3

About 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile

3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile (PubChem CID 80523673) has the molecular formula C15H11BrN2O and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
PubChem CID80523673
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESCc1cc(Br)ccc1C(=O)C(C#N)c1cccnc1
InChIInChI=1S/C15H11BrN2O/c1-10-7-12(16)4-5-13(10)15(19)14(8-17)11-3-2-6-18-9-11/h2-7,9,14H,1H3
InChIKeyNVAGGUPTKVULGF-UHFFFAOYSA-N
XLogP3.64
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525408
3-(4-bromo-2-methylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43629950
3-(3-bromo-4-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81472043
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(2-fluoro-3-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 81477793
3-(3-methylfuran-2-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523816
3-(5-bromothiophen-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 107962546
3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80521399
1-(4-bromo-2-methylphenyl)-2-pyridin-3-ylethanone
CID 115799222
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile (CID 80523673) is 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile is Cc1cc(Br)ccc1C(=O)C(C#N)c1cccnc1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The InChIKey is NVAGGUPTKVULGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O/c1-10-7-12(16)4-5-13(10)15(19)14(8-17)11-3-2-6-18-9-11/h2-7,9,14H,1H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile?
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile has a molecular weight of 315.17 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 80523673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).