2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C13H13N3O4 — CID 46786396

IUPAC2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C2CCCN2C1=O
InChIInChI=1S/C13H13N3O4/c1-8-4-5-9(16(19)20)7-11(8)15-12(17)10-3-2-6-14(10)13(15)18/h4-5,7,10H,2-3,6H2,1H3
InChIKeyKFUDTHMFBWUCSF-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.83
Rot. Bonds2

About 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 46786396) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID46786396
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1ccc([N+](=O)[O-])cc1N1C(=O)C2CCCN2C1=O
InChIInChI=1S/C13H13N3O4/c1-8-4-5-9(16(19)20)7-11(8)15-12(17)10-3-2-6-14(10)13(15)18/h4-5,7,10H,2-3,6H2,1H3
InChIKeyKFUDTHMFBWUCSF-UHFFFAOYSA-N
XLogP1.83
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 46786396) is 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Cc1ccc([N+](=O)[O-])cc1N1C(=O)C2CCCN2C1=O.
What is the InChIKey of 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is KFUDTHMFBWUCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-4-5-9(16(19)20)7-11(8)15-12(17)10-3-2-6-14(10)13(15)18/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 275.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 46786396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).