methyl-(prop-2-enoylamino)azanium chloride

C4H9ClN2O — CID 19086392

IUPACmethyl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[NH2+]C.[Cl-]
InChIInChI=1S/C4H8N2O.ClH/c1-3-4(7)6-5-2;/h3,5H,1H2,2H3,(H,6,7);1H
InChIKeyLVSCXQQHBWRVNQ-UHFFFAOYSA-N
MW136.58 g/mol
LogP-4.60
Rot. Bonds2

About methyl-(prop-2-enoylamino)azanium chloride

methyl-(prop-2-enoylamino)azanium chloride (PubChem CID 19086392) has the molecular formula C4H9ClN2O and a molecular weight of 136.58 g/mol. Its IUPAC name is methyl-(prop-2-enoylamino)azanium chloride.

Molecular Properties

Compound Namemethyl-(prop-2-enoylamino)azanium chloride
PubChem CID19086392
Molecular FormulaC4H9ClN2O
Molecular Weight136.58 g/mol
Exact Mass136.04
IUPAC Namemethyl-(prop-2-enoylamino)azanium chloride
SMILESC=CC(=O)N[NH2+]C.[Cl-]
InChIInChI=1S/C4H8N2O.ClH/c1-3-4(7)6-5-2;/h3,5H,1H2,2H3,(H,6,7);1H
InChIKeyLVSCXQQHBWRVNQ-UHFFFAOYSA-N
XLogP-4.60
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 5-4.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-(prop-2-enoylamino)azanium chloride?
The IUPAC name of methyl-(prop-2-enoylamino)azanium chloride (CID 19086392) is methyl-(prop-2-enoylamino)azanium chloride.
What is the SMILES notation for methyl-(prop-2-enoylamino)azanium chloride?
The canonical SMILES for methyl-(prop-2-enoylamino)azanium chloride is C=CC(=O)N[NH2+]C.[Cl-].
What is the InChIKey of methyl-(prop-2-enoylamino)azanium chloride?
The InChIKey is LVSCXQQHBWRVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O.ClH/c1-3-4(7)6-5-2;/h3,5H,1H2,2H3,(H,6,7);1H.
What are the key properties of methyl-(prop-2-enoylamino)azanium chloride?
methyl-(prop-2-enoylamino)azanium chloride has a molecular weight of 136.58 g/mol, XLogP of -4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(prop-2-enoylamino)azanium chloride is sourced from PubChem (CID 19086392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).