5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole

C12H14BrN3 — CID 153059099

IUPAC5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole
SMILESBrC1=CCC=c2nc([C@@H]3CCCN3)[nH]c2=C1
InChIInChI=1S/C12H14BrN3/c13-8-3-1-4-9-11(7-8)16-12(15-9)10-5-2-6-14-10/h3-4,7,10,14H,1-2,5-6H2,(H,15,16)/t10-/m0/s1
InChIKeyVJCAKRPZQIZZSB-JTQLQIEISA-N
MW280.17 g/mol
LogP1.08
Rot. Bonds1

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

5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole (PubChem CID 153059099) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole.

Molecular Properties

Compound Name5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole
PubChem CID153059099
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole
SMILESBrC1=CCC=c2nc([C@@H]3CCCN3)[nH]c2=C1
InChIInChI=1S/C12H14BrN3/c13-8-3-1-4-9-11(7-8)16-12(15-9)10-5-2-6-14-10/h3-4,7,10,14H,1-2,5-6H2,(H,15,16)/t10-/m0/s1
InChIKeyVJCAKRPZQIZZSB-JTQLQIEISA-N
XLogP1.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 51.08
H-Bond Donors ≤ 52
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-Bromo-2-(1-methylpyrrolidin-2-yl)-3,7-dihydrocyclohepta[d]imidazole
CID 91175355
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
(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-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole?
The IUPAC name of 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole (CID 153059099) is 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole.
What is the SMILES notation for 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole?
The canonical SMILES for 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole is BrC1=CCC=c2nc([C@@H]3CCCN3)[nH]c2=C1.
What is the InChIKey of 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole?
The InChIKey is VJCAKRPZQIZZSB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14BrN3/c13-8-3-1-4-9-11(7-8)16-12(15-9)10-5-2-6-14-10/h3-4,7,10,14H,1-2,5-6H2,(H,15,16)/t10-/m0/s1.
What are the key properties of 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole?
5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole has a molecular weight of 280.17 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2S)-pyrrolidin-2-yl]-3,7-dihydrocyclohepta[d]imidazole is sourced from PubChem (CID 153059099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).