2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide

C8H15BrN2O2 — CID 141044391

IUPAC2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide
SMILESCC=C1CNCC[NH+]1CC(=O)O.[Br-]
InChIInChI=1S/C8H14N2O2.BrH/c1-2-7-5-9-3-4-10(7)6-8(11)12;/h2,9H,3-6H2,1H3,(H,11,12);1H
InChIKeyLYWKDEJBJVSJQJ-UHFFFAOYSA-N
MW251.12 g/mol
LogP-4.53
Rot. Bonds2

About 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide

2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide (PubChem CID 141044391) has the molecular formula C8H15BrN2O2 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide.

Molecular Properties

Compound Name2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide
PubChem CID141044391
Molecular FormulaC8H15BrN2O2
Molecular Weight251.12 g/mol
Exact Mass250.03
IUPAC Name2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide
SMILESCC=C1CNCC[NH+]1CC(=O)O.[Br-]
InChIInChI=1S/C8H14N2O2.BrH/c1-2-7-5-9-3-4-10(7)6-8(11)12;/h2,9H,3-6H2,1H3,(H,11,12);1H
InChIKeyLYWKDEJBJVSJQJ-UHFFFAOYSA-N
XLogP-4.53
TPSA53.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 5-4.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide?
The IUPAC name of 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide (CID 141044391) is 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide.
What is the SMILES notation for 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide?
The canonical SMILES for 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide is CC=C1CNCC[NH+]1CC(=O)O.[Br-].
What is the InChIKey of 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide?
The InChIKey is LYWKDEJBJVSJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.BrH/c1-2-7-5-9-3-4-10(7)6-8(11)12;/h2,9H,3-6H2,1H3,(H,11,12);1H.
What are the key properties of 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide?
2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide has a molecular weight of 251.12 g/mol, XLogP of -4.53, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylidenepiperazin-1-ium-1-yl)acetic acid bromide is sourced from PubChem (CID 141044391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).