3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one

C9H11Cl2N2O+ — CID 57361600

IUPAC3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one
SMILESCc1ccc(N)[n+](CC(=O)C(Cl)Cl)c1
InChIInChI=1S/C9H10Cl2N2O/c1-6-2-3-8(12)13(4-6)5-7(14)9(10)11/h2-4,9,12H,5H2,1H3/p+1
InChIKeyRTIYONMMABHHCM-UHFFFAOYSA-O
MW234.11 g/mol
LogP1.24
Rot. Bonds3

About 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one

3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one (PubChem CID 57361600) has the molecular formula C9H11Cl2N2O+ and a molecular weight of 234.11 g/mol. Its IUPAC name is 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one.

Molecular Properties

Compound Name3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one
PubChem CID57361600
Molecular FormulaC9H11Cl2N2O+
Molecular Weight234.11 g/mol
Exact Mass233.02
IUPAC Name3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one
SMILESCc1ccc(N)[n+](CC(=O)C(Cl)Cl)c1
InChIInChI=1S/C9H10Cl2N2O/c1-6-2-3-8(12)13(4-6)5-7(14)9(10)11/h2-4,9,12H,5H2,1H3/p+1
InChIKeyRTIYONMMABHHCM-UHFFFAOYSA-O
XLogP1.24
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.11
LogP ≤ 51.24
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-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one?
The IUPAC name of 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one (CID 57361600) is 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one.
What is the SMILES notation for 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one?
The canonical SMILES for 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one is Cc1ccc(N)[n+](CC(=O)C(Cl)Cl)c1.
What is the InChIKey of 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one?
The InChIKey is RTIYONMMABHHCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10Cl2N2O/c1-6-2-3-8(12)13(4-6)5-7(14)9(10)11/h2-4,9,12H,5H2,1H3/p+1.
What are the key properties of 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one?
3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one has a molecular weight of 234.11 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-methylpyridin-1-ium-1-yl)-1,1-dichloropropan-2-one is sourced from PubChem (CID 57361600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).