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

C12H9Cl2N5O2 — CID 141073384

IUPAC6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILES[N-]=[N+]=NC1CC2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIInChI=1S/C12H9Cl2N5O2/c13-6-1-7(14)3-9(2-6)19-11(20)10-4-8(16-17-15)5-18(10)12(19)21/h1-3,8,10H,4-5H2
InChIKeyCMFAQGHUJWTSNI-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.21
Rot. Bonds2

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

6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 141073384) has the molecular formula C12H9Cl2N5O2 and a molecular weight of 326.14 g/mol. Its IUPAC name is 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID141073384
Molecular FormulaC12H9Cl2N5O2
Molecular Weight326.14 g/mol
Exact Mass325.01
IUPAC Name6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILES[N-]=[N+]=NC1CC2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1
InChIInChI=1S/C12H9Cl2N5O2/c13-6-1-7(14)3-9(2-6)19-11(20)10-4-8(16-17-15)5-18(10)12(19)21/h1-3,8,10H,4-5H2
InChIKeyCMFAQGHUJWTSNI-UHFFFAOYSA-N
XLogP3.21
TPSA89.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7aS)-2-(3,5-dichlorophenyl)-6-hydroxy-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 58840802
2-(3,5-dichlorophenyl)-7-ethyl-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 107653887
2-(3,5-dichlorophenyl)-5,6,7,8,9,9a-hexahydroimidazo[1,5-a]azepine-1,3-dione
CID 106702937
3-azido-1-[(3,5-dichlorophenyl)methyl]azetidine
CID 121200278
(6S,7aS)-6-azido-2-(3,5-dichlorophenyl)-7a-[(4-isocyanophenyl)methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 59715452
1-(4-azidocyclohexyl)-3,5-dichlorobenzene
CID 20610099
6-(3,5-dichlorophenyl)-3,7a-dihydro-1H-imidazo[1,5-c]imidazol-2-ide-5,7-dione;methanidylbenzene;tungsten(2+)
CID 59917089
(6S,8S)-6-azido-8-[(4-bromophenyl)methyl]-2-(3,5-dichlorophenyl)-6,7-dihydro-5H-pyrrolizine-1,3-dione
CID 90713303
2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2732388
(3aR,5R,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7218107
(3aR,5S,7aS)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7036031
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728

Frequently Asked Questions

What is the IUPAC name of 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 141073384) is 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is [N-]=[N+]=NC1CC2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)N2C1.
What is the InChIKey of 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is CMFAQGHUJWTSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O2/c13-6-1-7(14)3-9(2-6)19-11(20)10-4-8(16-17-15)5-18(10)12(19)21/h1-3,8,10H,4-5H2.
What are the key properties of 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 326.14 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-2-(3,5-dichlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 141073384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).