1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione

C12H13N3O4 — CID 62817098

IUPAC1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCN1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1(C)C
InChIInChI=1S/C12H13N3O4/c1-12(2)10(16)14(11(17)13(12)3)8-5-4-6-9(7-8)15(18)19/h4-7H,1-3H3
InChIKeyNIZKDBVDKUSNSX-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.77
Rot. Bonds2

About 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione

1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione (PubChem CID 62817098) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
PubChem CID62817098
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
SMILESCN1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1(C)C
InChIInChI=1S/C12H13N3O4/c1-12(2)10(16)14(11(17)13(12)3)8-5-4-6-9(7-8)15(18)19/h4-7H,1-3H3
InChIKeyNIZKDBVDKUSNSX-UHFFFAOYSA-N
XLogP1.77
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.77
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

1,5-dimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione
CID 62637979
6-(3-nitrophenyl)pyrrolo[3,4-b]pyrazine-5,7-dione
CID 154155220
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(3-nitrophenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98068596
4-(3-nitrophenyl)thiomorpholine-3,5-dione
CID 3501787
5,6-dichloro-2-(3-nitrophenyl)isoindole-1,3-dione
CID 3794451
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
CID 134100301
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
5-methyl-3-(3-nitrophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 46838653
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306

Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione?
The IUPAC name of 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione (CID 62817098) is 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione.
What is the SMILES notation for 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione?
The canonical SMILES for 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione is CN1C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1(C)C.
What is the InChIKey of 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione?
The InChIKey is NIZKDBVDKUSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2)10(16)14(11(17)13(12)3)8-5-4-6-9(7-8)15(18)19/h4-7H,1-3H3.
What are the key properties of 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione?
1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione has a molecular weight of 263.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-3-(3-nitrophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 62817098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).