[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate

C14H17BrN2O3 — CID 141293809

IUPAC[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate
SMILESO=C(O)ON1CCN(C2CCc3cc(Br)ccc32)CC1
InChIInChI=1S/C14H17BrN2O3/c15-11-2-3-12-10(9-11)1-4-13(12)16-5-7-17(8-6-16)20-14(18)19/h2-3,9,13H,1,4-8H2,(H,18,19)
InChIKeyTVVMGTKHHBRURY-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.66
Rot. Bonds2

About [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate

[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate (PubChem CID 141293809) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate
PubChem CID141293809
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate
SMILESO=C(O)ON1CCN(C2CCc3cc(Br)ccc32)CC1
InChIInChI=1S/C14H17BrN2O3/c15-11-2-3-12-10(9-11)1-4-13(12)16-5-7-17(8-6-16)20-14(18)19/h2-3,9,13H,1,4-8H2,(H,18,19)
InChIKeyTVVMGTKHHBRURY-UHFFFAOYSA-N
XLogP2.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
CID 171525185
2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol
CID 171524846
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
(2R)-3-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,2-diol
CID 171524934
(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 171524899
1-(azetidin-1-yl)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 105471084
[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)morpholin-2-yl]methanamine
CID 114397824
1-[1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]ethanamine
CID 113360675
2-(5-bromo-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522034
1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine
CID 171525068
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 171525012
(1S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-ol
CID 129390892

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate?
The IUPAC name of [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate (CID 141293809) is [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate.
What is the SMILES notation for [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate?
The canonical SMILES for [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate is O=C(O)ON1CCN(C2CCc3cc(Br)ccc32)CC1.
What is the InChIKey of [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate?
The InChIKey is TVVMGTKHHBRURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c15-11-2-3-12-10(9-11)1-4-13(12)16-5-7-17(8-6-16)20-14(18)19/h2-3,9,13H,1,4-8H2,(H,18,19).
What are the key properties of [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate?
[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate has a molecular weight of 341.21 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate is sourced from PubChem (CID 141293809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).