2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine

C5H9N3O — CID 175248986

IUPAC2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine
SMILESNCCC1=C[NH+]([O-])C=N1
InChIInChI=1S/C5H9N3O/c6-2-1-5-3-8(9)4-7-5/h3-4,8H,1-2,6H2
InChIKeyZVVGTDGYCWNRCI-UHFFFAOYSA-N
MW127.15 g/mol
LogP-1.40
Rot. Bonds2

About 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine

2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine (PubChem CID 175248986) has the molecular formula C5H9N3O and a molecular weight of 127.15 g/mol. Its IUPAC name is 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine.

Molecular Properties

Compound Name2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine
PubChem CID175248986
Molecular FormulaC5H9N3O
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine
SMILESNCCC1=C[NH+]([O-])C=N1
InChIInChI=1S/C5H9N3O/c6-2-1-5-3-8(9)4-7-5/h3-4,8H,1-2,6H2
InChIKeyZVVGTDGYCWNRCI-UHFFFAOYSA-N
XLogP-1.40
TPSA65.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine?
The IUPAC name of 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine (CID 175248986) is 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine.
What is the SMILES notation for 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine?
The canonical SMILES for 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine is NCCC1=C[NH+]([O-])C=N1.
What is the InChIKey of 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine?
The InChIKey is ZVVGTDGYCWNRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O/c6-2-1-5-3-8(9)4-7-5/h3-4,8H,1-2,6H2.
What are the key properties of 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine?
2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine has a molecular weight of 127.15 g/mol, XLogP of -1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxido-1H-imidazol-1-ium-4-yl)ethanamine is sourced from PubChem (CID 175248986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).