4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile

C19H14BrN3O — CID 44529680

IUPAC4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(C#N)cc3)nc2)c(=O)c1Br
InChIInChI=1S/C19H14BrN3O/c1-11-17(19(24)18(20)12(2)23-11)15-7-8-16(22-10-15)14-5-3-13(9-21)4-6-14/h3-8,10H,1-2H3,(H,23,24)
InChIKeyLLLMVVCLCWZMQX-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.35
Rot. Bonds2

About 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile

4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile (PubChem CID 44529680) has the molecular formula C19H14BrN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile
PubChem CID44529680
Molecular FormulaC19H14BrN3O
Molecular Weight380.25 g/mol
Exact Mass379.03
IUPAC Name4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(C#N)cc3)nc2)c(=O)c1Br
InChIInChI=1S/C19H14BrN3O/c1-11-17(19(24)18(20)12(2)23-11)15-7-8-16(22-10-15)14-5-3-13(9-21)4-6-14/h3-8,10H,1-2H3,(H,23,24)
InChIKeyLLLMVVCLCWZMQX-UHFFFAOYSA-N
XLogP4.35
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,7,7-Trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2766175
3-chloro-5-[6-[4-(difluoromethyl)phenyl]pyridin-3-yl]-2,6-dimethyl-1H-pyridin-4-one
CID 44523869
3-bromo-5-[6-(4-butylphenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one;hydrochloride
CID 44529117
3-chloro-5-(6-heptyl-3-pyridinyl)-2,6-dimethyl-1H-pyridin-4-one
CID 44529243
3-bromo-2,6-dimethyl-5-[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529320
3-bromo-2,6-dimethyl-5-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529351
3-bromo-5-[6-(4-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529364
3-bromo-5-[6-(2-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529365
3-chloro-5-[6-(2-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529366
3-[6-[2,4-bis(trifluoromethyl)phenyl]pyridin-3-yl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
CID 44529497
3-[6-[3,5-bis(trifluoromethyl)phenyl]pyridin-3-yl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
CID 44529499
3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]pyridin-3-yl]-1H-pyridin-4-one
CID 44529546

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile (CID 44529680) is 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile is Cc1[nH]c(C)c(-c2ccc(-c3ccc(C#N)cc3)nc2)c(=O)c1Br.
What is the InChIKey of 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile?
The InChIKey is LLLMVVCLCWZMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O/c1-11-17(19(24)18(20)12(2)23-11)15-7-8-16(22-10-15)14-5-3-13(9-21)4-6-14/h3-8,10H,1-2H3,(H,23,24).
What are the key properties of 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile?
4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile has a molecular weight of 380.25 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-bromo-2,6-dimethyl-4-oxo-1H-pyridin-3-yl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 44529680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).