5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole

C13H16BrN3 — CID 91175355

IUPAC5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole
SMILESCN1CCCC1c1nc2c([nH]1)=CC(Br)=CCC=2
InChIInChI=1S/C13H16BrN3/c1-17-7-3-6-12(17)13-15-10-5-2-4-9(14)8-11(10)16-13/h4-5,8,12H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyJDSFRZWVULJGKT-UHFFFAOYSA-N
MW294.20 g/mol
LogP1.42
Rot. Bonds1

About 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole

5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole (PubChem CID 91175355) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole.

Molecular Properties

Compound Name5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole
PubChem CID91175355
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole
SMILESCN1CCCC1c1nc2c([nH]1)=CC(Br)=CCC=2
InChIInChI=1S/C13H16BrN3/c1-17-7-3-6-12(17)13-15-10-5-2-4-9(14)8-11(10)16-13/h4-5,8,12H,2-3,6-7H2,1H3,(H,15,16)
InChIKeyJDSFRZWVULJGKT-UHFFFAOYSA-N
XLogP1.42
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4E,5E)-4-butylidene-5-propylidene-2-pyrrolidin-2-yl-1H-imidazole
CID 90719485
5-Methyl-2-pyrrolidin-2-yl-3,7-dihydrocyclohepta[d]imidazole
CID 144100236
Ethane;6-methyl-2-pyrrolidin-2-yl-3,8a-dihydrocyclohepta[d]imidazole
CID 144100259
6-Methyl-2-pyrrolidin-2-yl-3,8a-dihydrocyclohepta[d]imidazole
CID 144100260
ethane;(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-2-pyrrolidin-2-yl-1H-imidazole
CID 144123429
(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 144123455
N-[(4Z)-6-bromo-3-methylidenehepta-1,4,6-trien-2-yl]-N'-methylpyrrolidine-2-carboximidamide
CID 144904005
CID 145019354
CID 145019354
5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole
CID 153059099
(4E)-5-methylidene-4-(2-methylprop-2-enylidene)-2-pyrrolidin-2-yl-1H-imidazole
CID 144123430
5-Bromo-2-pyrrolidin-2-yl-3,7-dihydrocyclohepta[d]imidazole
CID 145019355

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole?
The IUPAC name of 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole (CID 91175355) is 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole.
What is the SMILES notation for 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole?
The canonical SMILES for 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole is CN1CCCC1c1nc2c([nH]1)=CC(Br)=CCC=2.
What is the InChIKey of 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole?
The InChIKey is JDSFRZWVULJGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-17-7-3-6-12(17)13-15-10-5-2-4-9(14)8-11(10)16-13/h4-5,8,12H,2-3,6-7H2,1H3,(H,15,16).
What are the key properties of 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole?
5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole has a molecular weight of 294.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole is sourced from PubChem (CID 91175355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).