1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione

C13H15N3O4 — CID 60837138

IUPAC1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCCC(C)N1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H15N3O4/c1-3-9(2)14-8-12(17)15(13(14)18)10-4-6-11(7-5-10)16(19)20/h4-7,9H,3,8H2,1-2H3
InChIKeyYSCLXZVMXODAML-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.16
Rot. Bonds4

About 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione

1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 60837138) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione
PubChem CID60837138
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione
SMILESCCC(C)N1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C13H15N3O4/c1-3-9(2)14-8-12(17)15(13(14)18)10-4-6-11(7-5-10)16(19)20/h4-7,9H,3,8H2,1-2H3
InChIKeyYSCLXZVMXODAML-UHFFFAOYSA-N
XLogP2.16
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-(4-aminophenyl)-1-butan-2-ylimidazolidine-2,4-dione
CID 60836456
1-(2-methylpropyl)-3-(4-nitrophenyl)imidazolidine-2,4-dione
CID 63064359
3-(4-nitrophenyl)-1-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 79264850
(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065781
(3R)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065779
4,4-dimethyl-5-methylidene-1,3-bis(4-nitrophenyl)imidazolidin-2-one
CID 10067588
5-ethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 65222260
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
1-(4-nitrophenyl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2865818
1-(4-nitrophenyl)-3-(1-pyridin-3-ylethyl)-4H-pyrido[2,3-d]pyrimidin-2-one
CID 67861878
5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
CID 67045729

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione (CID 60837138) is 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione is CCC(C)N1CC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is YSCLXZVMXODAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-9(2)14-8-12(17)15(13(14)18)10-4-6-11(7-5-10)16(19)20/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione?
1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 277.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(4-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 60837138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).