methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate

C10H7ClF2N2O2 — CID 133107008

IUPACmethyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(CCl)nc1C#N
InChIInChI=1S/C10H7ClF2N2O2/c1-17-10(16)6-2-5(9(12)13)7(3-11)15-8(6)4-14/h2,9H,3H2,1H3
InChIKeyNQZWXRBBBXTYHJ-UHFFFAOYSA-N
MW260.63 g/mol
LogP2.42
Rot. Bonds3

About methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate

methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 133107008) has the molecular formula C10H7ClF2N2O2 and a molecular weight of 260.63 g/mol. Its IUPAC name is methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID133107008
Molecular FormulaC10H7ClF2N2O2
Molecular Weight260.63 g/mol
Exact Mass260.02
IUPAC Namemethyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)F)c(CCl)nc1C#N
InChIInChI=1S/C10H7ClF2N2O2/c1-17-10(16)6-2-5(9(12)13)7(3-11)15-8(6)4-14/h2,9H,3H2,1H3
InChIKeyNQZWXRBBBXTYHJ-UHFFFAOYSA-N
XLogP2.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate 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

methyl 2-cyano-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 133107579
methyl 6-(chloromethyl)-5-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668977
methyl 2-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130090555
6-(chloromethyl)-5-(difluoromethyl)-3-hydroxypyridine-2-carbonitrile
CID 118832450
methyl 2-bromo-6-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 130109076
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133106381
methyl 6-(aminomethyl)-2-chloro-5-(difluoromethyl)pyridine-3-carboxylate
CID 134662437
6-(chloromethyl)-3-(difluoromethyl)-5-iodopyridine-2-carbonitrile
CID 118821181
methyl 6-(chloromethyl)-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 130082356
methyl 2-bromo-4-cyano-5-(difluoromethyl)benzoate
CID 121227665
methyl 2-[3-bromo-6-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 171029560

Frequently Asked Questions

What is the IUPAC name of methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate (CID 133107008) is methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)F)c(CCl)nc1C#N.
What is the InChIKey of methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is NQZWXRBBBXTYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2N2O2/c1-17-10(16)6-2-5(9(12)13)7(3-11)15-8(6)4-14/h2,9H,3H2,1H3.
What are the key properties of methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 260.63 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133107008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).