1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione

C17H19N3O5 — CID 7800254

IUPAC1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
SMILESC[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H19N3O5/c1-11-4-2-3-5-14(11)19-16(22)15(21)18(17(19)23)10-12-6-8-13(9-7-12)20(24)25/h6-9,11,14H,2-5,10H2,1H3/t11-,14+/m0/s1
InChIKeyUMGCYVQSFJLEPN-SMDDNHRTSA-N
MW345.36 g/mol
LogP2.46
Rot. Bonds4

About 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione

1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione (PubChem CID 7800254) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
PubChem CID7800254
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
SMILESC[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C17H19N3O5/c1-11-4-2-3-5-14(11)19-16(22)15(21)18(17(19)23)10-12-6-8-13(9-7-12)20(24)25/h6-9,11,14H,2-5,10H2,1H3/t11-,14+/m0/s1
InChIKeyUMGCYVQSFJLEPN-SMDDNHRTSA-N
XLogP2.46
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800251
2-[3-[(1S,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 7800668
1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975840
N-(2-fluoro-5-nitrophenyl)-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800674
2-[3-[(1R,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(3-nitrophenyl)acetamide
CID 7800627
2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
1-[(1R,2S)-2-methylcyclohexyl]-3-[2-(4-methylphenoxy)ethyl]imidazolidine-2,4,5-trione
CID 7799803
1-cyclopentyl-3-[[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2,4,5-trione
CID 4858215
(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 67924893
N-[2-(4-fluorophenyl)ethyl]-2-[3-[(1R,2R)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7799682

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione (CID 7800254) is 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione is C[C@H]1CCCC[C@H]1N1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
The InChIKey is UMGCYVQSFJLEPN-SMDDNHRTSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-11-4-2-3-5-14(11)19-16(22)15(21)18(17(19)23)10-12-6-8-13(9-7-12)20(24)25/h6-9,11,14H,2-5,10H2,1H3/t11-,14+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione?
1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione has a molecular weight of 345.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 7800254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).