3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile

C13H10BrN3 — CID 66886510

IUPAC3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CCc3cncn32)c(Br)c1
InChIInChI=1S/C13H10BrN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m0/s1
InChIKeyFLRGANPHGAPABO-ZDUSSCGKSA-N
MW288.15 g/mol
LogP3.05
Rot. Bonds1

About 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile

3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile (PubChem CID 66886510) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile
PubChem CID66886510
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CCc3cncn32)c(Br)c1
InChIInChI=1S/C13H10BrN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m0/s1
InChIKeyFLRGANPHGAPABO-ZDUSSCGKSA-N
XLogP3.05
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile (CID 66886510) is 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile is N#Cc1ccc([C@@H]2CCc3cncn32)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
The InChIKey is FLRGANPHGAPABO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H10BrN3/c14-12-5-9(6-15)1-3-11(12)13-4-2-10-7-16-8-17(10)13/h1,3,5,7-8,13H,2,4H2/t13-/m0/s1.
What are the key properties of 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile?
3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(5S)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]benzonitrile is sourced from PubChem (CID 66886510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).