4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C16H14BrN3O — CID 4626180

IUPAC4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1ccc(Br)cc1C1C(C#N)=C(C)NC(C)=C1C#N
InChIInChI=1S/C16H14BrN3O/c1-9-13(7-18)16(14(8-19)10(2)20-9)12-6-11(17)4-5-15(12)21-3/h4-6,16,20H,1-3H3
InChIKeyGHKIUYDHOHJQHX-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.74
Rot. Bonds2

About 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 4626180) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID4626180
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1ccc(Br)cc1C1C(C#N)=C(C)NC(C)=C1C#N
InChIInChI=1S/C16H14BrN3O/c1-9-13(7-18)16(14(8-19)10(2)20-9)12-6-11(17)4-5-15(12)21-3/h4-6,16,20H,1-3H3
InChIKeyGHKIUYDHOHJQHX-UHFFFAOYSA-N
XLogP3.74
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4131877
4-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 51057927
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374813
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
ethyl 6-amino-4-(5-bromo-2-methoxyphenyl)-5-cyano-2-(methoxymethyl)-4H-pyran-3-carboxylate
CID 56693859
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
2,6-diamino-4-(5-bromo-2-ethoxyphenyl)-4H-thiopyran-3,5-dicarbonitrile;ethanol
CID 90481417
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 4626180) is 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is COc1ccc(Br)cc1C1C(C#N)=C(C)NC(C)=C1C#N.
What is the InChIKey of 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is GHKIUYDHOHJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-9-13(7-18)16(14(8-19)10(2)20-9)12-6-11(17)4-5-15(12)21-3/h4-6,16,20H,1-3H3.
What are the key properties of 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 344.21 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4626180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).