[(2S)-1-hydroxybut-3-en-2-yl]azanium chloride

C4H10ClNO — CID 11073411

IUPAC[(2S)-1-hydroxybut-3-en-2-yl]azanium chloride
SMILESC=C[C@H]([NH3+])CO.[Cl-]
InChIInChI=1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m0./s1
InChIKeyDWGZNOXQUQANQJ-WCCKRBBISA-N
MW123.58 g/mol
LogP-4.22
Rot. Bonds2

About [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride

[(2S)-1-hydroxybut-3-en-2-yl]azanium chloride (PubChem CID 11073411) has the molecular formula C4H10ClNO and a molecular weight of 123.58 g/mol. Its IUPAC name is [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2S)-1-hydroxybut-3-en-2-yl]azanium chloride
PubChem CID11073411
Molecular FormulaC4H10ClNO
Molecular Weight123.58 g/mol
Exact Mass123.05
IUPAC Name[(2S)-1-hydroxybut-3-en-2-yl]azanium chloride
SMILESC=C[C@H]([NH3+])CO.[Cl-]
InChIInChI=1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m0./s1
InChIKeyDWGZNOXQUQANQJ-WCCKRBBISA-N
XLogP-4.22
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.58
LogP ≤ 5-4.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-aminopent-4-en-1-ol
CID 55265696
(2S)-2-aminopent-4-en-1-ol
CID 11194299
(2R)-2-Aminobut-3-en-1-ol--hydrogen chloride (1/1)
CID 44891229
2-Aminopent-4-en-1-ol hydrochloride
CID 75480794
(R)-2-Aminobut-3-en-1-ol
CID 5702635
AC1MC1CR
CID 2734533
2-Aminobut-3-en-1-ol
CID 13247016
3-Aminopent-4-en-1-ol
CID 15533288
2-Amino-3-fluorobut-3-en-1-ol
CID 169181611
2-Aminopent-4-en-1-ol
CID 20064163
(R)-2-Aminopent-4-en-1-ol hydrochloride
CID 55265695
1-Hydroxybut-3-en-2-ylazanium
CID 74447086

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride?
The IUPAC name of [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride (CID 11073411) is [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride.
What is the SMILES notation for [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride?
The canonical SMILES for [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride is C=C[C@H]([NH3+])CO.[Cl-].
What is the InChIKey of [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride?
The InChIKey is DWGZNOXQUQANQJ-WCCKRBBISA-N. The full InChI is InChI=1S/C4H9NO.ClH/c1-2-4(5)3-6;/h2,4,6H,1,3,5H2;1H/t4-;/m0./s1.
What are the key properties of [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride?
[(2S)-1-hydroxybut-3-en-2-yl]azanium chloride has a molecular weight of 123.58 g/mol, XLogP of -4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-hydroxybut-3-en-2-yl]azanium chloride is sourced from PubChem (CID 11073411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).