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

C12H13N3O2 — CID 99975137

IUPAC(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESNc1ccccc1N1C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C12H13N3O2/c13-8-4-1-2-5-9(8)15-11(16)10-6-3-7-14(10)12(15)17/h1-2,4-5,10H,3,6-7,13H2/t10-/m1/s1
InChIKeyCCUQKLIDSNLHHZ-SNVBAGLBSA-N
MW231.25 g/mol
LogP1.20
Rot. Bonds1

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

(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 99975137) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID99975137
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESNc1ccccc1N1C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C12H13N3O2/c13-8-4-1-2-5-9(8)15-11(16)10-6-3-7-14(10)12(15)17/h1-2,4-5,10H,3,6-7,13H2/t10-/m1/s1
InChIKeyCCUQKLIDSNLHHZ-SNVBAGLBSA-N
XLogP1.20
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 43402856
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
2-thiophen-3-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 102323010
2-(2-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944474
2-(2-fluorophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944245
2-(2-methyl-5-nitrophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 46786396
1-(2-aminophenyl)azepane-2,7-dione
CID 43446671
N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide
CID 168654042
(8R,8aS)-8-hydroxy-2-(2-methylphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 100639472
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 99975137) is (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is Nc1ccccc1N1C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is CCUQKLIDSNLHHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-8-4-1-2-5-9(8)15-11(16)10-6-3-7-14(10)12(15)17/h1-2,4-5,10H,3,6-7,13H2/t10-/m1/s1.
What are the key properties of (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 231.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 99975137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).