3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole

C15H12BrN3 — CID 163961101

IUPAC3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole
SMILESBrC1=CCCC(n2ccn3c4ccccc4nc23)=C1
InChIInChI=1S/C15H12BrN3/c16-11-4-3-5-12(10-11)18-8-9-19-14-7-2-1-6-13(14)17-15(18)19/h1-2,4,6-10H,3,5H2
InChIKeySHNLMRQGEBKKIG-UHFFFAOYSA-N
MW314.19 g/mol
LogP4.20
Rot. Bonds1

About 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole

3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole (PubChem CID 163961101) has the molecular formula C15H12BrN3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole
PubChem CID163961101
Molecular FormulaC15H12BrN3
Molecular Weight314.19 g/mol
Exact Mass313.02
IUPAC Name3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole
SMILESBrC1=CCCC(n2ccn3c4ccccc4nc23)=C1
InChIInChI=1S/C15H12BrN3/c16-11-4-3-5-12(10-11)18-8-9-19-14-7-2-1-6-13(14)17-15(18)19/h1-2,4,6-10H,3,5H2
InChIKeySHNLMRQGEBKKIG-UHFFFAOYSA-N
XLogP4.20
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole?
The IUPAC name of 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole (CID 163961101) is 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole.
What is the SMILES notation for 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole?
The canonical SMILES for 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole is BrC1=CCCC(n2ccn3c4ccccc4nc23)=C1.
What is the InChIKey of 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole?
The InChIKey is SHNLMRQGEBKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3/c16-11-4-3-5-12(10-11)18-8-9-19-14-7-2-1-6-13(14)17-15(18)19/h1-2,4,6-10H,3,5H2.
What are the key properties of 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole?
3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole has a molecular weight of 314.19 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromocyclohexa-1,3-dien-1-yl)imidazo[1,2-a]benzimidazole is sourced from PubChem (CID 163961101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).