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

C15H11BrN2O — CID 80525408

IUPAC3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCc1cc(Br)ccc1C(=O)C(C#N)c1ccncc1
InChIInChI=1S/C15H11BrN2O/c1-10-8-12(16)2-3-13(10)15(19)14(9-17)11-4-6-18-7-5-11/h2-8,14H,1H3
InChIKeyKUQIVZWRABNIAH-UHFFFAOYSA-N
MW315.17 g/mol
LogP3.64
Rot. Bonds3

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

3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (PubChem CID 80525408) 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-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
PubChem CID80525408
Molecular FormulaC15H11BrN2O
Molecular Weight315.17 g/mol
Exact Mass314.01
IUPAC Name3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
SMILESCc1cc(Br)ccc1C(=O)C(C#N)c1ccncc1
InChIInChI=1S/C15H11BrN2O/c1-10-8-12(16)2-3-13(10)15(19)14(9-17)11-4-6-18-7-5-11/h2-8,14H,1H3
InChIKeyKUQIVZWRABNIAH-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-phenylpropanenitrile
CID 43629950
3-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829978
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80523673
3-(5-fluoro-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525361
2-(4-bromophenyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 43334122
3-(5-bromo-2-chlorophenyl)-2-(4-methylphenyl)-3-oxopropanenitrile
CID 62829977
3-(2,4-dimethoxyphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80523894
3-(3-methoxy-4-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525107
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-(4-iodophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525341
3-(2-bromo-5-fluorophenyl)-2-(4-bromophenyl)-3-oxopropanenitrile
CID 43334126
2-(4-bromophenyl)-3-(3-chloro-2-methylphenyl)-3-oxopropanenitrile
CID 107096946

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The IUPAC name of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile (CID 80525408) is 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The canonical SMILES for 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile is Cc1cc(Br)ccc1C(=O)C(C#N)c1ccncc1.
What is the InChIKey of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
The InChIKey is KUQIVZWRABNIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O/c1-10-8-12(16)2-3-13(10)15(19)14(9-17)11-4-6-18-7-5-11/h2-8,14H,1H3.
What are the key properties of 3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-ylpropanenitrile?
3-(4-bromo-2-methylphenyl)-3-oxo-2-pyridin-4-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-4-ylpropanenitrile is sourced from PubChem (CID 80525408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).