7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C18H14BrCl2N3O2 — CID 10173805

IUPAC7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1N(c2cc(Cl)nc(Cl)c2)C(=O)C2(Cc3ccc(Br)cc3)CCCN12
InChIInChI=1S/C18H14BrCl2N3O2/c19-12-4-2-11(3-5-12)10-18-6-1-7-23(18)17(26)24(16(18)25)13-8-14(20)22-15(21)9-13/h2-5,8-9H,1,6-7,10H2
InChIKeyPZCATVUOFWMAQU-UHFFFAOYSA-N
MW455.14 g/mol
LogP4.69
Rot. Bonds3

About 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 10173805) has the molecular formula C18H14BrCl2N3O2 and a molecular weight of 455.14 g/mol. Its IUPAC name is 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID10173805
Molecular FormulaC18H14BrCl2N3O2
Molecular Weight455.14 g/mol
Exact Mass452.96
IUPAC Name7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1N(c2cc(Cl)nc(Cl)c2)C(=O)C2(Cc3ccc(Br)cc3)CCCN12
InChIInChI=1S/C18H14BrCl2N3O2/c19-12-4-2-11(3-5-12)10-18-6-1-7-23(18)17(26)24(16(18)25)13-8-14(20)22-15(21)9-13/h2-5,8-9H,1,6-7,10H2
InChIKeyPZCATVUOFWMAQU-UHFFFAOYSA-N
XLogP4.69
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.14
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 10173805) is 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is O=C1N(c2cc(Cl)nc(Cl)c2)C(=O)C2(Cc3ccc(Br)cc3)CCCN12.
What is the InChIKey of 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is PZCATVUOFWMAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O2/c19-12-4-2-11(3-5-12)10-18-6-1-7-23(18)17(26)24(16(18)25)13-8-14(20)22-15(21)9-13/h2-5,8-9H,1,6-7,10H2.
What are the key properties of 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 455.14 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[(4-bromophenyl)methyl]-2-(2,6-dichloro-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 10173805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).