3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine

C20H16Cl4N4O2 — CID 158495854

IUPAC3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine
SMILESCc1cnc(C#N)c(Cl)c1.Cc1cnc(C(=O)O)c(Cl)c1.Cc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C7H5ClN2.C7H6ClNO2.C6H5Cl2N/c1-5-2-6(8)7(3-9)10-4-5;1-4-2-5(8)6(7(10)11)9-3-4;1-4-2-5(7)6(8)9-3-4/h2,4H,1H3;2-3H,1H3,(H,10,11);2-3H,1H3
InChIKeyHJGXCSXCQWMZBV-UHFFFAOYSA-N
MW486.19 g/mol
LogP6.35
Rot. Bonds1

About 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine

3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine (PubChem CID 158495854) has the molecular formula C20H16Cl4N4O2 and a molecular weight of 486.19 g/mol. Its IUPAC name is 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine.

Molecular Properties

Compound Name3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine
PubChem CID158495854
Molecular FormulaC20H16Cl4N4O2
Molecular Weight486.19 g/mol
Exact Mass484.00
IUPAC Name3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine
SMILESCc1cnc(C#N)c(Cl)c1.Cc1cnc(C(=O)O)c(Cl)c1.Cc1cnc(Cl)c(Cl)c1
InChIInChI=1S/C7H5ClN2.C7H6ClNO2.C6H5Cl2N/c1-5-2-6(8)7(3-9)10-4-5;1-4-2-5(8)6(7(10)11)9-3-4;1-4-2-5(7)6(8)9-3-4/h2,4H,1H3;2-3H,1H3,(H,10,11);2-3H,1H3
InChIKeyHJGXCSXCQWMZBV-UHFFFAOYSA-N
XLogP6.35
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.19
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine?
The IUPAC name of 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine (CID 158495854) is 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine.
What is the SMILES notation for 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine?
The canonical SMILES for 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine is Cc1cnc(C#N)c(Cl)c1.Cc1cnc(C(=O)O)c(Cl)c1.Cc1cnc(Cl)c(Cl)c1.
What is the InChIKey of 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine?
The InChIKey is HJGXCSXCQWMZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2.C7H6ClNO2.C6H5Cl2N/c1-5-2-6(8)7(3-9)10-4-5;1-4-2-5(8)6(7(10)11)9-3-4;1-4-2-5(7)6(8)9-3-4/h2,4H,1H3;2-3H,1H3,(H,10,11);2-3H,1H3.
What are the key properties of 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine?
3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine has a molecular weight of 486.19 g/mol, XLogP of 6.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methylpyridine-2-carbonitrile;3-chloro-5-methylpyridine-2-carboxylic acid;2,3-dichloro-5-methylpyridine is sourced from PubChem (CID 158495854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).