3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C17H16BrN3O — CID 20856698

IUPAC3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(c2ccc(Br)cc2)N1c1ccccn1
InChIInChI=1S/C17H16BrN3O/c18-13-8-6-12(7-9-13)16-20-11-3-4-14(20)17(22)21(16)15-5-1-2-10-19-15/h1-2,5-10,14,16H,3-4,11H2
InChIKeyVEAADABTGDUONU-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.35
Rot. Bonds2

About 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 20856698) has the molecular formula C17H16BrN3O and a molecular weight of 358.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID20856698
Molecular FormulaC17H16BrN3O
Molecular Weight358.24 g/mol
Exact Mass357.05
IUPAC Name3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(c2ccc(Br)cc2)N1c1ccccn1
InChIInChI=1S/C17H16BrN3O/c18-13-8-6-12(7-9-13)16-20-11-3-4-14(20)17(22)21(16)15-5-1-2-10-19-15/h1-2,5-10,14,16H,3-4,11H2
InChIKeyVEAADABTGDUONU-UHFFFAOYSA-N
XLogP3.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 20856698) is 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(c2ccc(Br)cc2)N1c1ccccn1.
What is the InChIKey of 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is VEAADABTGDUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O/c18-13-8-6-12(7-9-13)16-20-11-3-4-14(20)17(22)21(16)15-5-1-2-10-19-15/h1-2,5-10,14,16H,3-4,11H2.
What are the key properties of 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 358.24 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-pyridin-2-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 20856698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).