(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C12H11ClN2O2 — CID 93242728

IUPAC(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2/t10-/m0/s1
InChIKeyLPBHJOIAOCKKME-JTQLQIEISA-N
MW250.69 g/mol
LogP2.27
Rot. Bonds1

About (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 93242728) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID93242728
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@@H]2CCCN2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O2/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2/t10-/m0/s1
InChIKeyLPBHJOIAOCKKME-JTQLQIEISA-N
XLogP2.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 106702937
N-[4-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]formamide
CID 168654042
2-(3-chloro-4-methylphenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564457
2-thiophen-3-yl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 102323010
2-(4-chlorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944755
2-(2-chlorophenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 43402856
2-(4-chlorophenyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79923788
2-[4-(2,3-dihydroxypropylamino)phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 168596967
2-(4-chlorophenyl)-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932722
(7aR)-2-(2-aminophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99975137
2-(3-aminophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 64564655
3-(4-chlorophenyl)-1-cyclopropyl-1,3-diazinane-2,4-dione
CID 54924403

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 93242728) is (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@@H]2CCCN2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is LPBHJOIAOCKKME-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-8-3-5-9(6-4-8)15-11(16)10-2-1-7-14(10)12(15)17/h3-6,10H,1-2,7H2/t10-/m0/s1.
What are the key properties of (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 250.69 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 93242728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).