2-chloropropanoyl(methyl)azanium

C4H9ClNO+ — CID 176676973

IUPAC2-chloropropanoyl(methyl)azanium
SMILESC[NH2+]C(=O)C(C)Cl
InChIInChI=1S/C4H8ClNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)/p+1
InChIKeyNKUQJMNRULPRAM-UHFFFAOYSA-O
MW122.57 g/mol
LogP-0.67
Rot. Bonds1

About 2-chloropropanoyl(methyl)azanium

2-chloropropanoyl(methyl)azanium (PubChem CID 176676973) has the molecular formula C4H9ClNO+ and a molecular weight of 122.57 g/mol. Its IUPAC name is 2-chloropropanoyl(methyl)azanium.

Molecular Properties

Compound Name2-chloropropanoyl(methyl)azanium
PubChem CID176676973
Molecular FormulaC4H9ClNO+
Molecular Weight122.57 g/mol
Exact Mass122.04
IUPAC Name2-chloropropanoyl(methyl)azanium
SMILESC[NH2+]C(=O)C(C)Cl
InChIInChI=1S/C4H8ClNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)/p+1
InChIKeyNKUQJMNRULPRAM-UHFFFAOYSA-O
XLogP-0.67
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.57
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloropropanoyl(methyl)azanium?
The IUPAC name of 2-chloropropanoyl(methyl)azanium (CID 176676973) is 2-chloropropanoyl(methyl)azanium.
What is the SMILES notation for 2-chloropropanoyl(methyl)azanium?
The canonical SMILES for 2-chloropropanoyl(methyl)azanium is C[NH2+]C(=O)C(C)Cl.
What is the InChIKey of 2-chloropropanoyl(methyl)azanium?
The InChIKey is NKUQJMNRULPRAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8ClNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)/p+1.
What are the key properties of 2-chloropropanoyl(methyl)azanium?
2-chloropropanoyl(methyl)azanium has a molecular weight of 122.57 g/mol, XLogP of -0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropanoyl(methyl)azanium is sourced from PubChem (CID 176676973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).