3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one

C15H21N3O3 — CID 114983567

IUPAC3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one
SMILESCC(N1C(=O)CNC1c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-10(15(2,3)4)17-13(19)9-16-14(17)11-5-7-12(8-6-11)18(20)21/h5-8,10,14,16H,9H2,1-4H3
InChIKeyGNDKLJHUCGDNSG-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.46
Rot. Bonds3

About 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one

3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one (PubChem CID 114983567) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one
PubChem CID114983567
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one
SMILESCC(N1C(=O)CNC1c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C15H21N3O3/c1-10(15(2,3)4)17-13(19)9-16-14(17)11-5-7-12(8-6-11)18(20)21/h5-8,10,14,16H,9H2,1-4H3
InChIKeyGNDKLJHUCGDNSG-UHFFFAOYSA-N
XLogP2.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylcyclopentyl)-2-(4-nitrophenyl)imidazolidin-4-one
CID 114552256
3-hydroxy-2-(4-nitrophenyl)-1,3-diazinan-4-one
CID 616986
(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102274506
2-(4-chlorophenyl)-3-(1-cyclopropylethyl)imidazolidin-4-one
CID 83244273
2-(4-fluorophenyl)-3-(3-methylpentan-2-yl)imidazolidin-4-one
CID 83246051
(6S)-4-tert-butyl-6-(4-nitrophenyl)morpholin-3-one
CID 67351700
2-(4-chlorophenyl)-3-pentan-3-ylimidazolidin-4-one
CID 83242920
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-(4-fluorophenyl)-3-[1-(oxolan-2-yl)ethyl]imidazolidin-4-one
CID 83244287
3-(3-methoxy-2-methylpropyl)-2-(3-nitrophenyl)imidazolidin-4-one
CID 83252754
(2S)-3-[(2R)-butan-2-yl]-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9012010
2-(3-nitrophenyl)-3-(2-propan-2-yloxyethyl)imidazolidin-4-one
CID 114983283

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one (CID 114983567) is 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one is CC(N1C(=O)CNC1c1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one?
The InChIKey is GNDKLJHUCGDNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10(15(2,3)4)17-13(19)9-16-14(17)11-5-7-12(8-6-11)18(20)21/h5-8,10,14,16H,9H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one?
3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one has a molecular weight of 291.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-2-(4-nitrophenyl)imidazolidin-4-one is sourced from PubChem (CID 114983567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).