2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile

C13H12ClN3O2 — CID 2584636

IUPAC2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
SMILESCC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC#N)C1=O
InChIInChI=1S/C13H12ClN3O2/c1-2-13(9-3-5-10(14)6-4-9)11(18)17(8-7-15)12(19)16-13/h3-6H,2,8H2,1H3,(H,16,19)/t13-/m0/s1
InChIKeyRZHWVRDBVMVOBJ-ZDUSSCGKSA-N
MW277.71 g/mol
LogP2.02
Rot. Bonds3

About 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile

2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile (PubChem CID 2584636) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
PubChem CID2584636
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
SMILESCC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC#N)C1=O
InChIInChI=1S/C13H12ClN3O2/c1-2-13(9-3-5-10(14)6-4-9)11(18)17(8-7-15)12(19)16-13/h3-6H,2,8H2,1H3,(H,16,19)/t13-/m0/s1
InChIKeyRZHWVRDBVMVOBJ-ZDUSSCGKSA-N
XLogP2.02
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-ethoxyphenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile
CID 82148290
(5R)-5-(4-chlorophenyl)-5-ethyl-3-prop-2-enylimidazolidine-2,4-dione
CID 97026004
5-(4-chlorophenyl)-5-ethyl-3-(3-hydroxy-3-methylbutyl)imidazolidine-2,4-dione
CID 111825022
2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetonitrile
CID 2585411
5-(4-chlorophenyl)-3-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-5-ethylimidazolidine-2,4-dione
CID 47011236
4-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]butanoic acid
CID 82148971
(5R)-5-(4-chlorophenyl)-5-ethyl-3-phenacylimidazolidine-2,4-dione
CID 2680959
3-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]propanenitrile
CID 7595269
2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]-N-propylacetamide
CID 18165300
(5S)-5-(4-chlorophenyl)-3-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-5-ethylimidazolidine-2,4-dione
CID 30285921
(5R)-3-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-5-ethylimidazolidine-2,4-dione
CID 41136126
5-(4-chlorophenyl)-5-ethyl-3-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 4881082

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
The IUPAC name of 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile (CID 2584636) is 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
The canonical SMILES for 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile is CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC#N)C1=O.
What is the InChIKey of 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
The InChIKey is RZHWVRDBVMVOBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-2-13(9-3-5-10(14)6-4-9)11(18)17(8-7-15)12(19)16-13/h3-6H,2,8H2,1H3,(H,16,19)/t13-/m0/s1.
What are the key properties of 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile?
2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile has a molecular weight of 277.71 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetonitrile is sourced from PubChem (CID 2584636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).