3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine

C6H14BrN3O — CID 172615711

IUPAC3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine
SMILESCN.[H]/N=C(Br)/C(=N\[H])C(C)(C)O
InChIInChI=1S/C5H9BrN2O.CH5N/c1-5(2,9)3(7)4(6)8;1-2/h7-9H,1-2H3;2H2,1H3/b7-3+,8-4-;
InChIKeyXKOXCWMJDVTADF-WUYOZUAYSA-N
MW224.10 g/mol
LogP0.72
Rot. Bonds2

About 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine

3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine (PubChem CID 172615711) has the molecular formula C6H14BrN3O and a molecular weight of 224.10 g/mol. Its IUPAC name is 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine.

Molecular Properties

Compound Name3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine
PubChem CID172615711
Molecular FormulaC6H14BrN3O
Molecular Weight224.10 g/mol
Exact Mass223.03
IUPAC Name3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine
SMILESCN.[H]/N=C(Br)/C(=N\[H])C(C)(C)O
InChIInChI=1S/C5H9BrN2O.CH5N/c1-5(2,9)3(7)4(6)8;1-2/h7-9H,1-2H3;2H2,1H3/b7-3+,8-4-;
InChIKeyXKOXCWMJDVTADF-WUYOZUAYSA-N
XLogP0.72
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.10
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine?
The IUPAC name of 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine (CID 172615711) is 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine.
What is the SMILES notation for 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine?
The canonical SMILES for 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine is CN.[H]/N=C(Br)/C(=N\[H])C(C)(C)O.
What is the InChIKey of 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine?
The InChIKey is XKOXCWMJDVTADF-WUYOZUAYSA-N. The full InChI is InChI=1S/C5H9BrN2O.CH5N/c1-5(2,9)3(7)4(6)8;1-2/h7-9H,1-2H3;2H2,1H3/b7-3+,8-4-;.
What are the key properties of 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine?
3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine has a molecular weight of 224.10 g/mol, XLogP of 0.72, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-imino-3-methylbutanimidoyl bromide;methanamine is sourced from PubChem (CID 172615711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).