2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile

C20H15BrN4O2 — CID 16624142

IUPAC2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCC1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O
InChIInChI=1S/C20H15BrN4O2/c1-20(14-5-4-6-15(21)9-14)18(26)25(19(27)23-20)12-13-11-24-8-3-2-7-17(24)16(13)10-22/h2-9,11H,12H2,1H3,(H,23,27)
InChIKeyMXHWBBGJNKNOFP-UHFFFAOYSA-N
MW423.27 g/mol
LogP3.54
Rot. Bonds3

About 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile

2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 16624142) has the molecular formula C20H15BrN4O2 and a molecular weight of 423.27 g/mol. Its IUPAC name is 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
PubChem CID16624142
Molecular FormulaC20H15BrN4O2
Molecular Weight423.27 g/mol
Exact Mass422.04
IUPAC Name2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
SMILESCC1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O
InChIInChI=1S/C20H15BrN4O2/c1-20(14-5-4-6-15(21)9-14)18(26)25(19(27)23-20)12-13-11-24-8-3-2-7-17(24)16(13)10-22/h2-9,11H,12H2,1H3,(H,23,27)
InChIKeyMXHWBBGJNKNOFP-UHFFFAOYSA-N
XLogP3.54
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.27
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 16624144
2-[[(4R)-4-methyl-2,5-dioxo-4-pyridin-2-ylimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 95309776
2-[[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
CID 16624154
4-[[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 6591353
4-[[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2117374
(5S)-3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 7178046
3-benzyl-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 4804422
5-(3-bromophenyl)-3-[(2,4-dichlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 3596567
(5R)-5-(3-bromophenyl)-5-methyl-3-[(4-methylsulfanylphenyl)methyl]imidazolidine-2,4-dione
CID 7178072
(5R)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 41190166
2-[(2,5-dioxopyrrolidin-1-yl)methyl]indolizine-1-carbonitrile
CID 75402499
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile (CID 16624142) is 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile is CC1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O.
What is the InChIKey of 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
The InChIKey is MXHWBBGJNKNOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2/c1-20(14-5-4-6-15(21)9-14)18(26)25(19(27)23-20)12-13-11-24-8-3-2-7-17(24)16(13)10-22/h2-9,11H,12H2,1H3,(H,23,27).
What are the key properties of 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?
2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 423.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 16624142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).