4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C17H13BrClN3 — CID 11836176

IUPAC4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(/C=C(\Cl)c2ccc(Br)cc2)C(C#N)=C(C)N1
InChIInChI=1S/C17H13BrClN3/c1-10-15(8-20)14(16(9-21)11(2)22-10)7-17(19)12-3-5-13(18)6-4-12/h3-7,14,22H,1-2H3/b17-7-
InChIKeyBAINLKJLVAEIJE-IDUWFGFVSA-N
MW374.67 g/mol
LogP4.84
Rot. Bonds2

About 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 11836176) has the molecular formula C17H13BrClN3 and a molecular weight of 374.67 g/mol. Its IUPAC name is 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID11836176
Molecular FormulaC17H13BrClN3
Molecular Weight374.67 g/mol
Exact Mass373.00
IUPAC Name4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(/C=C(\Cl)c2ccc(Br)cc2)C(C#N)=C(C)N1
InChIInChI=1S/C17H13BrClN3/c1-10-15(8-20)14(16(9-21)11(2)22-10)7-17(19)12-3-5-13(18)6-4-12/h3-7,14,22H,1-2H3/b17-7-
InChIKeyBAINLKJLVAEIJE-IDUWFGFVSA-N
XLogP4.84
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 11836176) is 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(/C=C(\Cl)c2ccc(Br)cc2)C(C#N)=C(C)N1.
What is the InChIKey of 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is BAINLKJLVAEIJE-IDUWFGFVSA-N. The full InChI is InChI=1S/C17H13BrClN3/c1-10-15(8-20)14(16(9-21)11(2)22-10)7-17(19)12-3-5-13(18)6-4-12/h3-7,14,22H,1-2H3/b17-7-.
What are the key properties of 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 374.67 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(4-bromophenyl)-2-chloroethenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 11836176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).