4-iminobut-2-en-2-yl(methyl)azanium

C5H11N2+ — CID 147193720

IUPAC4-iminobut-2-en-2-yl(methyl)azanium
SMILES[H]/N=C/C=C(C)[NH2+]C
InChIInChI=1S/C5H10N2/c1-5(7-2)3-4-6/h3-4,6-7H,1-2H3/p+1/b5-3?,6-4+
InChIKeyCBYBUFXEWXFWGC-QEKUZXLOSA-O
MW99.16 g/mol
LogP-0.27
Rot. Bonds2

About 4-iminobut-2-en-2-yl(methyl)azanium

4-iminobut-2-en-2-yl(methyl)azanium (PubChem CID 147193720) has the molecular formula C5H11N2+ and a molecular weight of 99.16 g/mol. Its IUPAC name is 4-iminobut-2-en-2-yl(methyl)azanium.

Molecular Properties

Compound Name4-iminobut-2-en-2-yl(methyl)azanium
PubChem CID147193720
Molecular FormulaC5H11N2+
Molecular Weight99.16 g/mol
Exact Mass99.09
IUPAC Name4-iminobut-2-en-2-yl(methyl)azanium
SMILES[H]/N=C/C=C(C)[NH2+]C
InChIInChI=1S/C5H10N2/c1-5(7-2)3-4-6/h3-4,6-7H,1-2H3/p+1/b5-3?,6-4+
InChIKeyCBYBUFXEWXFWGC-QEKUZXLOSA-O
XLogP-0.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.16
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-iminobut-2-en-2-yl(methyl)azanium?
The IUPAC name of 4-iminobut-2-en-2-yl(methyl)azanium (CID 147193720) is 4-iminobut-2-en-2-yl(methyl)azanium.
What is the SMILES notation for 4-iminobut-2-en-2-yl(methyl)azanium?
The canonical SMILES for 4-iminobut-2-en-2-yl(methyl)azanium is [H]/N=C/C=C(C)[NH2+]C.
What is the InChIKey of 4-iminobut-2-en-2-yl(methyl)azanium?
The InChIKey is CBYBUFXEWXFWGC-QEKUZXLOSA-O. The full InChI is InChI=1S/C5H10N2/c1-5(7-2)3-4-6/h3-4,6-7H,1-2H3/p+1/b5-3?,6-4+.
What are the key properties of 4-iminobut-2-en-2-yl(methyl)azanium?
4-iminobut-2-en-2-yl(methyl)azanium has a molecular weight of 99.16 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminobut-2-en-2-yl(methyl)azanium is sourced from PubChem (CID 147193720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).