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

C17H16BrN3O2 — CID 4131877

IUPAC4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1cc(Br)cc(C2C(C#N)=C(C)NC(C)=C2C#N)c1OC
InChIInChI=1S/C17H16BrN3O2/c1-9-13(7-19)16(14(8-20)10(2)21-9)12-5-11(18)6-15(22-3)17(12)23-4/h5-6,16,21H,1-4H3
InChIKeyHOAMNCANYRJAGS-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.75
Rot. Bonds3

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

4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 4131877) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID4131877
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCOc1cc(Br)cc(C2C(C#N)=C(C)NC(C)=C2C#N)c1OC
InChIInChI=1S/C17H16BrN3O2/c1-9-13(7-19)16(14(8-20)10(2)21-9)12-5-11(18)6-15(22-3)17(12)23-4/h5-6,16,21H,1-4H3
InChIKeyHOAMNCANYRJAGS-UHFFFAOYSA-N
XLogP3.75
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 4131877) is 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is COc1cc(Br)cc(C2C(C#N)=C(C)NC(C)=C2C#N)c1OC.
What is the InChIKey of 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is HOAMNCANYRJAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-9-13(7-19)16(14(8-20)10(2)21-9)12-5-11(18)6-15(22-3)17(12)23-4/h5-6,16,21H,1-4H3.
What are the key properties of 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 374.24 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4131877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).