(2-chloro-2-oxo-1-phenylethyl)azanium chloride

C8H9Cl2NO — CID 53420366

IUPAC(2-chloro-2-oxo-1-phenylethyl)azanium chloride
SMILES[Cl-].[NH3+]C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H
InChIKeyGVVFCAFBYHYGEE-UHFFFAOYSA-N
MW206.07 g/mol
LogP-2.26
Rot. Bonds2

About (2-chloro-2-oxo-1-phenylethyl)azanium chloride

(2-chloro-2-oxo-1-phenylethyl)azanium chloride (PubChem CID 53420366) has the molecular formula C8H9Cl2NO and a molecular weight of 206.07 g/mol. Its IUPAC name is (2-chloro-2-oxo-1-phenylethyl)azanium chloride.

Molecular Properties

Compound Name(2-chloro-2-oxo-1-phenylethyl)azanium chloride
PubChem CID53420366
Molecular FormulaC8H9Cl2NO
Molecular Weight206.07 g/mol
Exact Mass205.01
IUPAC Name(2-chloro-2-oxo-1-phenylethyl)azanium chloride
SMILES[Cl-].[NH3+]C(C(=O)Cl)c1ccccc1
InChIInChI=1S/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H
InChIKeyGVVFCAFBYHYGEE-UHFFFAOYSA-N
XLogP-2.26
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-methoxy-2-oxo-1-phenylethyl]azanium chloride
CID 10856539
2-amino-2-phenylacetyl chloride;hydron;chloride
CID 51056098
(2S)-2-[[(1R)-2-chloro-2-oxo-1-phenylethyl]amino]-2-phenylacetyl chloride
CID 124679301
3-oxo-2-phenylbutanoyl chloride
CID 141413709
(2-chloro-2-oxo-1-phenylethyl) benzoate
CID 10659973
2-hydrazinyl-2-phenylacetyl chloride
CID 55280591
3-phenylpentanedioyl dichloride
CID 19103905
methyl 3-chloro-3-oxo-2-phenylpropanoate
CID 12726479
[(1R)-2-chloro-2-oxo-1-phenylethyl] 2,2-dichloroacetate
CID 14579293
2-methyl-3-phenyl-3-trichlorogermylpropanoyl chloride
CID 13335376
2-methylpropanoyl chloride;toluene
CID 174958428
(1R)-1-phenylethanamine;propan-2-one
CID 54416751

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-oxo-1-phenylethyl)azanium chloride?
The IUPAC name of (2-chloro-2-oxo-1-phenylethyl)azanium chloride (CID 53420366) is (2-chloro-2-oxo-1-phenylethyl)azanium chloride.
What is the SMILES notation for (2-chloro-2-oxo-1-phenylethyl)azanium chloride?
The canonical SMILES for (2-chloro-2-oxo-1-phenylethyl)azanium chloride is [Cl-].[NH3+]C(C(=O)Cl)c1ccccc1.
What is the InChIKey of (2-chloro-2-oxo-1-phenylethyl)azanium chloride?
The InChIKey is GVVFCAFBYHYGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H.
What are the key properties of (2-chloro-2-oxo-1-phenylethyl)azanium chloride?
(2-chloro-2-oxo-1-phenylethyl)azanium chloride has a molecular weight of 206.07 g/mol, XLogP of -2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-oxo-1-phenylethyl)azanium chloride is sourced from PubChem (CID 53420366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).