5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile

C20H13BrCl2N4O — CID 11317514

IUPAC5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C#N)n21
InChIInChI=1S/C20H13BrCl2N4O/c1-20(9-12-2-4-13(21)5-3-12)18(28)26(16-7-14(22)6-15(23)8-16)19-25-11-17(10-24)27(19)20/h2-8,11H,9H2,1H3
InChIKeyMXCAAVRZKWSUKO-UHFFFAOYSA-N
MW476.16 g/mol
LogP5.46
Rot. Bonds3

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile (PubChem CID 11317514) has the molecular formula C20H13BrCl2N4O and a molecular weight of 476.16 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile
PubChem CID11317514
Molecular FormulaC20H13BrCl2N4O
Molecular Weight476.16 g/mol
Exact Mass473.96
IUPAC Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile
SMILESCC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C#N)n21
InChIInChI=1S/C20H13BrCl2N4O/c1-20(9-12-2-4-13(21)5-3-12)18(28)26(16-7-14(22)6-15(23)8-16)19-25-11-17(10-24)27(19)20/h2-8,11H,9H2,1H3
InChIKeyMXCAAVRZKWSUKO-UHFFFAOYSA-N
XLogP5.46
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.16
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile?
The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile (CID 11317514) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile is CC1(Cc2ccc(Br)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C#N)n21.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile?
The InChIKey is MXCAAVRZKWSUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrCl2N4O/c1-20(9-12-2-4-13(21)5-3-12)18(28)26(16-7-14(22)6-15(23)8-16)19-25-11-17(10-24)27(19)20/h2-8,11H,9H2,1H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile?
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile has a molecular weight of 476.16 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonitrile is sourced from PubChem (CID 11317514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).