2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

C14H14N2O4 — CID 13228062

IUPAC2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCc1ccc(N2C(=O)C3CCC(C(=O)O)N3C2=O)cc1
InChIInChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)15-12(17)10-6-7-11(13(18)19)16(10)14(15)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)
InChIKeyWVZFUSXDALODPP-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.38
Rot. Bonds2

About 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid

2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (PubChem CID 13228062) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
PubChem CID13228062
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
SMILESCc1ccc(N2C(=O)C3CCC(C(=O)O)N3C2=O)cc1
InChIInChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)15-12(17)10-6-7-11(13(18)19)16(10)14(15)20/h2-5,10-11H,6-7H2,1H3,(H,18,19)
InChIKeyWVZFUSXDALODPP-UHFFFAOYSA-N
XLogP1.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-2-phenyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 13228057
(5S,7aR)-2-(4-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864999
(5R,7aR)-2-(2-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864981
(5R,7aR)-2-(2-methoxyphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid
CID 99864993
(7aR)-3-methyl-6-(4-methylphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
CID 67936270
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
3-(4-chlorophenyl)-6-(4-methylphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 4516570
(7aR)-3-(4-fluorophenyl)-6-(4-methylphenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 5294585
1-(4-methylphenyl)-3-[2-(4-methylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]urea
CID 3759076
(1R,5R)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100138
(1S,5S)-3-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 7100139
10-methyl-13-(4-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 25062602

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid (CID 13228062) is 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is Cc1ccc(N2C(=O)C3CCC(C(=O)O)N3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
The InChIKey is WVZFUSXDALODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8-2-4-9(5-3-8)15-12(17)10-6-7-11(13(18)19)16(10)14(15)20/h2-5,10-11H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid?
2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-5-carboxylic acid is sourced from PubChem (CID 13228062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).