1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one

C9H10ClNO — CID 170702285

IUPAC1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one
SMILESCCC(=O)c1cc(Cl)ncc1C
InChIInChI=1S/C9H10ClNO/c1-3-8(12)7-4-9(10)11-5-6(7)2/h4-5H,3H2,1-2H3
InChIKeyOBATUPMAHYRAOA-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.64
Rot. Bonds2

About 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one

1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one (PubChem CID 170702285) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one
PubChem CID170702285
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one
SMILESCCC(=O)c1cc(Cl)ncc1C
InChIInChI=1S/C9H10ClNO/c1-3-8(12)7-4-9(10)11-5-6(7)2/h4-5H,3H2,1-2H3
InChIKeyOBATUPMAHYRAOA-UHFFFAOYSA-N
XLogP2.64
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-amino-6-chloropyridazin-4-yl)propan-1-one
CID 143819845
ethyl 5-carbonochloridoyl-2-chloropyridine-4-carboxylate
CID 163257915
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate
CID 159317844
amino-[4-(2-chloro-5-methyl-4-pyridinyl)-2-methylhex-3-en-2-yl]-oxidosulfanium
CID 175994585
2-chloro-4,5-dimethylpyridine;ethane
CID 144586230
1-(7-chloro-3-methylquinolin-6-yl)propan-1-one
CID 57319411
2,5-dimethylpyridine-4-carbonyl chloride;hydrochloride
CID 88694189
2-(2,5-dichloropyridine-4-carbonyl)butanoic acid
CID 89312309
5-butyl-2-chloropyridine-4-carboxylic acid
CID 87261779
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
2-[(2-chloro-5-methyl-4-pyridinyl)amino]acetamide;ethane
CID 153404933

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one?
The IUPAC name of 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one (CID 170702285) is 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one.
What is the SMILES notation for 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one?
The canonical SMILES for 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one is CCC(=O)c1cc(Cl)ncc1C.
What is the InChIKey of 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one?
The InChIKey is OBATUPMAHYRAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-3-8(12)7-4-9(10)11-5-6(7)2/h4-5H,3H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one?
1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one has a molecular weight of 183.64 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methyl-4-pyridinyl)propan-1-one is sourced from PubChem (CID 170702285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).