3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride

C9H11Cl3N2O — CID 57361593

IUPAC3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride
SMILESCc1cccc(N)[n+]1CC(=O)C(Cl)Cl.[Cl-]
InChIInChI=1S/C9H10Cl2N2O.ClH/c1-6-3-2-4-8(12)13(6)5-7(14)9(10)11;/h2-4,9,12H,5H2,1H3;1H
InChIKeyOAGWNPDXPQNYSO-UHFFFAOYSA-N
MW269.56 g/mol
LogP-1.76
Rot. Bonds3

About 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride

3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride (PubChem CID 57361593) has the molecular formula C9H11Cl3N2O and a molecular weight of 269.56 g/mol. Its IUPAC name is 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride.

Molecular Properties

Compound Name3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride
PubChem CID57361593
Molecular FormulaC9H11Cl3N2O
Molecular Weight269.56 g/mol
Exact Mass267.99
IUPAC Name3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride
SMILESCc1cccc(N)[n+]1CC(=O)C(Cl)Cl.[Cl-]
InChIInChI=1S/C9H10Cl2N2O.ClH/c1-6-3-2-4-8(12)13(6)5-7(14)9(10)11;/h2-4,9,12H,5H2,1H3;1H
InChIKeyOAGWNPDXPQNYSO-UHFFFAOYSA-N
XLogP-1.76
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.56
LogP ≤ 5-1.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride?
The IUPAC name of 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride (CID 57361593) is 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride.
What is the SMILES notation for 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride?
The canonical SMILES for 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride is Cc1cccc(N)[n+]1CC(=O)C(Cl)Cl.[Cl-].
What is the InChIKey of 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride?
The InChIKey is OAGWNPDXPQNYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O.ClH/c1-6-3-2-4-8(12)13(6)5-7(14)9(10)11;/h2-4,9,12H,5H2,1H3;1H.
What are the key properties of 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride?
3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride has a molecular weight of 269.56 g/mol, XLogP of -1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one chloride is sourced from PubChem (CID 57361593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).