1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C13H13N3O5 — CID 7975840

IUPAC1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H13N3O5/c1-8(2)15-12(18)11(17)14(13(15)19)7-9-3-5-10(6-4-9)16(20)21/h3-6,8H,7H2,1-2H3
InChIKeyGFFWQCCAGOYGFG-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.29
Rot. Bonds4

About 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 7975840) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID7975840
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H13N3O5/c1-8(2)15-12(18)11(17)14(13(15)19)7-9-3-5-10(6-4-9)16(20)21/h3-6,8H,7H2,1-2H3
InChIKeyGFFWQCCAGOYGFG-UHFFFAOYSA-N
XLogP1.29
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.29
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

2-[3-[(4-nitrophenyl)methyl]-2,4,5-trioxoimidazolidin-1-yl]acetic acid
CID 2767617
1-[(1R,2S)-2-methylcyclohexyl]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 7800254
1-(4-methoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8597408
(3aS,7aS)-2-[(4-nitrophenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952246
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(3,4-diethoxyphenyl)-3-[(4-nitrophenyl)methyl]imidazolidine-2,4,5-trione
CID 8606393
1-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110541650
(7aR)-3-methyl-6-[(4-nitrophenyl)methyl]-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 67924893
1-[1-[(4-nitrophenyl)methyl]pyrrol-3-yl]ethanol
CID 79106547
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
(1S,2S,6R,7R)-4-[(4-nitrophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11906360
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402

Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 7975840) is 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is GFFWQCCAGOYGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(2)15-12(18)11(17)14(13(15)19)7-9-3-5-10(6-4-9)16(20)21/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 291.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 7975840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).