3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C14H12BrN3O2 — CID 95339475

IUPAC3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC=C(Br)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H12BrN3O2/c1-9(15)8-18-12(19)14(2,17-13(18)20)11-5-3-4-10(6-11)7-16/h3-6H,1,8H2,2H3,(H,17,20)/t14-/m0/s1
InChIKeyWYZVXSKAMHQQMH-AWEZNQCLSA-N
MW334.17 g/mol
LogP2.23
Rot. Bonds3

About 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 95339475) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID95339475
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESC=C(Br)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O
InChIInChI=1S/C14H12BrN3O2/c1-9(15)8-18-12(19)14(2,17-13(18)20)11-5-3-4-10(6-11)7-16/h3-6H,1,8H2,2H3,(H,17,20)/t14-/m0/s1
InChIKeyWYZVXSKAMHQQMH-AWEZNQCLSA-N
XLogP2.23
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-diethylacetamide
CID 94798161
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
3-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94797847
N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52507384
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95273589
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 47092890
3-[(4R)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52512635
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(4-methylphenyl)-thiophen-2-ylmethyl]acetamide
CID 47092882

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 95339475) is 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is C=C(Br)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is WYZVXSKAMHQQMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-9(15)8-18-12(19)14(2,17-13(18)20)11-5-3-4-10(6-11)7-16/h3-6H,1,8H2,2H3,(H,17,20)/t14-/m0/s1.
What are the key properties of 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 334.17 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 95339475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).